(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H38F3N3O7 — CID 123841837

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CNCC5(C)CCCCC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C31H38F3N3O7/c1-29(7-5-4-6-8-29)13-36-12-15-11-18(38)20-16(22(15)31(32,33)34)9-14-10-17-23(37(2)3)25(40)21(28(35)43)27(42)30(17,44)26(41)19(14)24(20)39/h11,14,17,19,21,23,36,38,44H,4-10,12-13H2,1-3H3,(H2,35,43)/t14-,17-,19?,21?,23-,30-/m0/s1
InChIKeyLCVAHTWHVCJBGB-OIESXUOGSA-N
MW621.65 g/mol
LogP1.95
Rot. Bonds6

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123841837) has the molecular formula C31H38F3N3O7 and a molecular weight of 621.65 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123841837
Molecular FormulaC31H38F3N3O7
Molecular Weight621.65 g/mol
Exact Mass621.27
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CNCC5(C)CCCCC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C31H38F3N3O7/c1-29(7-5-4-6-8-29)13-36-12-15-11-18(38)20-16(22(15)31(32,33)34)9-14-10-17-23(37(2)3)25(40)21(28(35)43)27(42)30(17,44)26(41)19(14)24(20)39/h11,14,17,19,21,23,36,38,44H,4-10,12-13H2,1-3H3,(H2,35,43)/t14-,17-,19?,21?,23-,30-/m0/s1
InChIKeyLCVAHTWHVCJBGB-OIESXUOGSA-N
XLogP1.95
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.65
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123512512
(4S,4aS,5aR,12aS)-8-(butylaminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123589325
(4S,4aS,5aR,12aS)-8-[(benzylamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123436025
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123651712
(4S,4aS,5aR,12aS)-8-[[cyclobutyl(ethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123521109
(4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123994099
(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123853314
(4S,4aS,5aR,12aS)-8-[(cycloheptylmethylamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123362215
(4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123883880
(4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123281743
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123754225
(4S,4aS,5aR,12aS)-8-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123568768

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123841837) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CNCC5(C)CCCCC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is LCVAHTWHVCJBGB-OIESXUOGSA-N. The full InChI is InChI=1S/C31H38F3N3O7/c1-29(7-5-4-6-8-29)13-36-12-15-11-18(38)20-16(22(15)31(32,33)34)9-14-10-17-23(37(2)3)25(40)21(28(35)43)27(42)30(17,44)26(41)19(14)24(20)39/h11,14,17,19,21,23,36,38,44H,4-10,12-13H2,1-3H3,(H2,35,43)/t14-,17-,19?,21?,23-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 621.65 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123841837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).