(4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H40F3N3O7 — CID 67817282

IUPAC(4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(CCC1CCCCC1)Cc1cc(O)c2c(c1C(F)(F)F)C[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
InChIInChI=1S/C32H40F3N3O7/c1-37(2)25-19-12-16-11-18-22(26(40)21(16)28(42)31(19,45)29(43)23(27(25)41)30(36)44)20(39)13-17(24(18)32(33,34)35)14-38(3)10-9-15-7-5-4-6-8-15/h13,15-16,19,25,39-40,43,45H,4-12,14H2,1-3H3,(H2,36,44)/t16-,19-,25-,31-/m0/s1
InChIKeyFBVSOGXEHKVIBP-QAEYPGILSA-N
MW635.68 g/mol
LogP3.38
Rot. Bonds7

About (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67817282) has the molecular formula C32H40F3N3O7 and a molecular weight of 635.68 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67817282
Molecular FormulaC32H40F3N3O7
Molecular Weight635.68 g/mol
Exact Mass635.28
IUPAC Name(4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(CCC1CCCCC1)Cc1cc(O)c2c(c1C(F)(F)F)C[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
InChIInChI=1S/C32H40F3N3O7/c1-37(2)25-19-12-16-11-18-22(26(40)21(16)28(42)31(19,45)29(43)23(27(25)41)30(36)44)20(39)13-17(24(18)32(33,34)35)14-38(3)10-9-15-7-5-4-6-8-15/h13,15-16,19,25,39-40,43,45H,4-12,14H2,1-3H3,(H2,36,44)/t16-,19-,25-,31-/m0/s1
InChIKeyFBVSOGXEHKVIBP-QAEYPGILSA-N
XLogP3.38
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.68
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-8-[[butyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817402
(4S,4aS,5aR,12aR)-8-[(cyclopentylmethylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817440
(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817702
(4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126663778
(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817337
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815880
(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(propyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67814821
(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817661
(4S,4aS,5aR,12aR)-8-[[cyclohexyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813112
(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67818500
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[3-hydroxypropyl(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813562
(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclohexylmethyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816092

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67817282) is (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(CCC1CCCCC1)Cc1cc(O)c2c(c1C(F)(F)F)C[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.
What is the InChIKey of (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FBVSOGXEHKVIBP-QAEYPGILSA-N. The full InChI is InChI=1S/C32H40F3N3O7/c1-37(2)25-19-12-16-11-18-22(26(40)21(16)28(42)31(19,45)29(43)23(27(25)41)30(36)44)20(39)13-17(24(18)32(33,34)35)14-38(3)10-9-15-7-5-4-6-8-15/h13,15-16,19,25,39-40,43,45H,4-12,14H2,1-3H3,(H2,36,44)/t16-,19-,25-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 635.68 g/mol, XLogP of 3.38, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67817282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).