(1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide

C38H47N3O6 — CID 70799170

IUPAC(1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
SMILESCOc1ccc(CN2CCC(C)CC2)cc1-c1ccc(O)c2c1CC1CC3C(C(=O)C1=C2O)[C@H](C1CC1)C(C(N)=O)=C(O)[C@H]3N(C)C
InChIInChI=1S/C38H47N3O6/c1-19-11-13-41(14-12-19)18-20-5-10-28(47-4)24(15-20)23-8-9-27(42)31-25(23)16-22-17-26-32(36(44)30(22)35(31)43)29(21-6-7-21)33(38(39)46)37(45)34(26)40(2)3/h5,8-10,15,19,21-22,26,29,32,34,42-43,45H,6-7,11-14,16-18H2,1-4H3,(H2,39,46)/t22?,26?,29-,32?,34-/m0/s1
InChIKeyVEUQLNUWMNEVJF-ABMGVSHTSA-N
MW641.81 g/mol
LogP5.21
Rot. Bonds7

About (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide

(1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide (PubChem CID 70799170) has the molecular formula C38H47N3O6 and a molecular weight of 641.81 g/mol. Its IUPAC name is (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
PubChem CID70799170
Molecular FormulaC38H47N3O6
Molecular Weight641.81 g/mol
Exact Mass641.35
IUPAC Name(1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
SMILESCOc1ccc(CN2CCC(C)CC2)cc1-c1ccc(O)c2c1CC1CC3C(C(=O)C1=C2O)[C@H](C1CC1)C(C(N)=O)=C(O)[C@H]3N(C)C
InChIInChI=1S/C38H47N3O6/c1-19-11-13-41(14-12-19)18-20-5-10-28(47-4)24(15-20)23-8-9-27(42)31-25(23)16-22-17-26-32(36(44)30(22)35(31)43)29(21-6-7-21)33(38(39)46)37(45)34(26)40(2)3/h5,8-10,15,19,21-22,26,29,32,34,42-43,45H,6-7,11-14,16-18H2,1-4H3,(H2,39,46)/t22?,26?,29-,32?,34-/m0/s1
InChIKeyVEUQLNUWMNEVJF-ABMGVSHTSA-N
XLogP5.21
TPSA136.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632477
7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70893287
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54690002
4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796955
(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475269
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2-methylpropylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170186
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2-methylpropylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691971
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2-methylpropylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-hexanoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 157145633
ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate
CID 137475990
(4aS,5aR,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475303
(4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461145
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70893416

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
The IUPAC name of (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide (CID 70799170) is (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide.
What is the SMILES notation for (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
The canonical SMILES for (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide is COc1ccc(CN2CCC(C)CC2)cc1-c1ccc(O)c2c1CC1CC3C(C(=O)C1=C2O)[C@H](C1CC1)C(C(N)=O)=C(O)[C@H]3N(C)C.
What is the InChIKey of (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
The InChIKey is VEUQLNUWMNEVJF-ABMGVSHTSA-N. The full InChI is InChI=1S/C38H47N3O6/c1-19-11-13-41(14-12-19)18-20-5-10-28(47-4)24(15-20)23-8-9-27(42)31-25(23)16-22-17-26-32(36(44)30(22)35(31)43)29(21-6-7-21)33(38(39)46)37(45)34(26)40(2)3/h5,8-10,15,19,21-22,26,29,32,34,42-43,45H,6-7,11-14,16-18H2,1-4H3,(H2,39,46)/t22?,26?,29-,32?,34-/m0/s1.
What are the key properties of (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
(1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide has a molecular weight of 641.81 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 70799170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).