(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C31H35F3N4O8 — CID 90840051

IUPAC(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NCc2ccc(OC(F)(F)F)cc2)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)C1C2=O
InChIInChI=1S/C31H35F3N4O8/c1-37(2)19-11-18(36-12-13-5-7-15(8-6-13)46-31(32,33)34)24(39)21-16(19)9-14-10-17-23(38(3)4)26(41)22(29(35)44)28(43)30(17,45)27(42)20(14)25(21)40/h5-8,11,14,17,20,22-23,26,36,39,41,45H,9-10,12H2,1-4H3,(H2,35,44)/t14-,17-,20?,22?,23-,26?,30-/m1/s1
InChIKeyOLNPIBSRNKHUAZ-BQJHQPHZSA-N
MW648.64 g/mol
LogP1.24
Rot. Bonds7

About (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90840051) has the molecular formula C31H35F3N4O8 and a molecular weight of 648.64 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID90840051
Molecular FormulaC31H35F3N4O8
Molecular Weight648.64 g/mol
Exact Mass648.24
IUPAC Name(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NCc2ccc(OC(F)(F)F)cc2)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)C1C2=O
InChIInChI=1S/C31H35F3N4O8/c1-37(2)19-11-18(36-12-13-5-7-15(8-6-13)46-31(32,33)34)24(39)21-16(19)9-14-10-17-23(38(3)4)26(41)22(29(35)44)28(43)30(17,45)27(42)20(14)25(21)40/h5-8,11,14,17,20,22-23,26,36,39,41,45H,9-10,12H2,1-4H3,(H2,35,44)/t14-,17-,20?,22?,23-,26?,30-/m1/s1
InChIKeyOLNPIBSRNKHUAZ-BQJHQPHZSA-N
XLogP1.24
TPSA182.73 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)-1-oxoethyl]amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 73707446
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91192506
(4S,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10145565
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10232588
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10233670
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10327290
(4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate
CID 11763516
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54687352
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54710817
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57038990
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57082536
(4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57167404

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90840051) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)c1cc(NCc2ccc(OC(F)(F)F)cc2)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)C1C2=O.
What is the InChIKey of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is OLNPIBSRNKHUAZ-BQJHQPHZSA-N. The full InChI is InChI=1S/C31H35F3N4O8/c1-37(2)19-11-18(36-12-13-5-7-15(8-6-13)46-31(32,33)34)24(39)21-16(19)9-14-10-17-23(38(3)4)26(41)22(29(35)44)28(43)30(17,45)27(42)20(14)25(21)40/h5-8,11,14,17,20,22-23,26,36,39,41,45H,9-10,12H2,1-4H3,(H2,35,44)/t14-,17-,20?,22?,23-,26?,30-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 648.64 g/mol, XLogP of 1.24, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90840051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).