(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C158H196F4N18O37 — CID 160544012

IUPAC(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCN(CCCC)Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CN(C)c1cc(CN2CCC3CCCCC3C2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(CN2Cc3ccccc3C2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.COc1ccc(-c2cc(CCC(C)CF)c(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cn1.C[C@H]1c2ccc(CN3CCC(C(F)(F)F)CC3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C33H44N4O7.C32H36FN3O8.C32H36N4O7.C32H46N4O7.C29H34F3N3O8/c1-35(2)22-13-19(15-37-10-9-16-7-5-6-8-17(16)14-37)27(38)24-20(22)11-18-12-21-26(36(3)4)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(24)39;1-14(12-33)5-6-15-9-18(16-7-8-21(44-4)35-13-16)19-10-17-11-20-25(36(2)3)28(39)24(31(34)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(15)37;1-34(2)21-11-18(14-36-12-15-7-5-6-8-16(15)13-36)26(37)23-19(21)9-17-10-20-25(35(3)4)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(23)38;1-7-9-11-36(12-10-8-2)16-18-15-21(34(3)4)19-13-17-14-20-25(35(5)6)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(18)37;1-11-14-5-4-12(10-35-8-6-13(7-9-35)29(30,31)32)21(36)16(14)22(37)17-15(11)23(38)19-20(34(2)3)24(39)18(27(33)42)26(41)28(19,43)25(17)40/h13,16-18,21,26,38-39,42,44H,5-12,14-15H2,1-4H3,(H2,34,43);7-9,13-14,17,20,25,37-38,41,43H,5-6,10-12H2,1-4H3,(H2,34,42);5-8,11,17,20,25,37-38,41,43H,9-10,12-14H2,1-4H3,(H2,33,42);15,17,20,25,37-38,41,43H,7-14,16H2,1-6H3,(H2,33,42);4-5,11,13,15,19-20,23,36-38,41,43H,6-10H2,1-3H3,(H2,33,42)/t16?,17?,18-,21-,26-,33-;14?,17-,20-,25-,32-;2*17-,20-,25-,32-;11-,15?,19?,20-,23?,28-/m00000/s1
InChIKeyVFRQNNXGBNOOQK-SBRWWHORSA-N
MW3015.39 g/mol
LogP9.86
Rot. Bonds33

About (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 160544012) has the molecular formula C158H196F4N18O37 and a molecular weight of 3015.39 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID160544012
Molecular FormulaC158H196F4N18O37
Molecular Weight3015.39 g/mol
Exact Mass3013.39
IUPAC Name(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCN(CCCC)Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CN(C)c1cc(CN2CCC3CCCCC3C2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(CN2Cc3ccccc3C2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.COc1ccc(-c2cc(CCC(C)CF)c(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cn1.C[C@H]1c2ccc(CN3CCC(C(F)(F)F)CC3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C33H44N4O7.C32H36FN3O8.C32H36N4O7.C32H46N4O7.C29H34F3N3O8/c1-35(2)22-13-19(15-37-10-9-16-7-5-6-8-17(16)14-37)27(38)24-20(22)11-18-12-21-26(36(3)4)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(24)39;1-14(12-33)5-6-15-9-18(16-7-8-21(44-4)35-13-16)19-10-17-11-20-25(36(2)3)28(39)24(31(34)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(15)37;1-34(2)21-11-18(14-36-12-15-7-5-6-8-16(15)13-36)26(37)23-19(21)9-17-10-20-25(35(3)4)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(23)38;1-7-9-11-36(12-10-8-2)16-18-15-21(34(3)4)19-13-17-14-20-25(35(5)6)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(18)37;1-11-14-5-4-12(10-35-8-6-13(7-9-35)29(30,31)32)21(36)16(14)22(37)17-15(11)23(38)19-20(34(2)3)24(39)18(27(33)42)26(41)28(19,43)25(17)40/h13,16-18,21,26,38-39,42,44H,5-12,14-15H2,1-4H3,(H2,34,43);7-9,13-14,17,20,25,37-38,41,43H,5-6,10-12H2,1-4H3,(H2,34,42);5-8,11,17,20,25,37-38,41,43H,9-10,12-14H2,1-4H3,(H2,33,42);15,17,20,25,37-38,41,43H,7-14,16H2,1-6H3,(H2,33,42);4-5,11,13,15,19-20,23,36-38,41,43H,6-10H2,1-3H3,(H2,33,42)/t16?,17?,18-,21-,26-,33-;14?,17-,20-,25-,32-;2*17-,20-,25-,32-;11-,15?,19?,20-,23?,28-/m00000/s1
InChIKeyVFRQNNXGBNOOQK-SBRWWHORSA-N
XLogP9.86
TPSA871.98 Ų
H-Bond Donors26
H-Bond Acceptors50
Rotatable Bonds33
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003015.39
LogP ≤ 59.86
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1050

Analyze (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 160544012) is (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCN(CCCC)Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CN(C)c1cc(CN2CCC3CCCCC3C2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(CN2Cc3ccccc3C2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.COc1ccc(-c2cc(CCC(C)CF)c(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cn1.C[C@H]1c2ccc(CN3CCC(C(F)(F)F)CC3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is VFRQNNXGBNOOQK-SBRWWHORSA-N. The full InChI is InChI=1S/C33H44N4O7.C32H36FN3O8.C32H36N4O7.C32H46N4O7.C29H34F3N3O8/c1-35(2)22-13-19(15-37-10-9-16-7-5-6-8-17(16)14-37)27(38)24-20(22)11-18-12-21-26(36(3)4)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(24)39;1-14(12-33)5-6-15-9-18(16-7-8-21(44-4)35-13-16)19-10-17-11-20-25(36(2)3)28(39)24(31(34)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(15)37;1-34(2)21-11-18(14-36-12-15-7-5-6-8-16(15)13-36)26(37)23-19(21)9-17-10-20-25(35(3)4)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(23)38;1-7-9-11-36(12-10-8-2)16-18-15-21(34(3)4)19-13-17-14-20-25(35(5)6)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(18)37;1-11-14-5-4-12(10-35-8-6-13(7-9-35)29(30,31)32)21(36)16(14)22(37)17-15(11)23(38)19-20(34(2)3)24(39)18(27(33)42)26(41)28(19,43)25(17)40/h13,16-18,21,26,38-39,42,44H,5-12,14-15H2,1-4H3,(H2,34,43);7-9,13-14,17,20,25,37-38,41,43H,5-6,10-12H2,1-4H3,(H2,34,42);5-8,11,17,20,25,37-38,41,43H,9-10,12-14H2,1-4H3,(H2,33,42);15,17,20,25,37-38,41,43H,7-14,16H2,1-6H3,(H2,33,42);4-5,11,13,15,19-20,23,36-38,41,43H,6-10H2,1-3H3,(H2,33,42)/t16?,17?,18-,21-,26-,33-;14?,17-,20-,25-,32-;2*17-,20-,25-,32-;11-,15?,19?,20-,23?,28-/m00000/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 3015.39 g/mol, XLogP of 9.86, 33 rotatable bonds, 26 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 160544012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).