(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

C29H34F3N3O7 — CID 123521109

IUPAC(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
SMILESCCN(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)C1C2=O)C1CCC1
InChIInChI=1S/C29H34F3N3O7/c1-4-35(14-6-5-7-14)11-13-10-17(36)19-15(21(13)29(30,31)32)8-12-9-16-22(34(2)3)24(38)20(27(33)41)26(40)28(16,42)25(39)18(12)23(19)37/h10,12,14,16,18,20,22,36,42H,4-9,11H2,1-3H3,(H2,33,41)/t12-,16-,18?,20?,22-,28-/m0/s1
InChIKeyIIGNBNGXZAAFBM-BVXQQFAHSA-N
MW593.60 g/mol
LogP1.26
Rot. Bonds6

About (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

(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 (PubChem CID 123521109) has the molecular formula C29H34F3N3O7 and a molecular weight of 593.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123521109
Molecular FormulaC29H34F3N3O7
Molecular Weight593.60 g/mol
Exact Mass593.23
IUPAC Name(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
SMILESCCN(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)C1C2=O)C1CCC1
InChIInChI=1S/C29H34F3N3O7/c1-4-35(14-6-5-7-14)11-13-10-17(36)19-15(21(13)29(30,31)32)8-12-9-16-22(34(2)3)24(38)20(27(33)41)26(40)28(16,42)25(39)18(12)23(19)37/h10,12,14,16,18,20,22,36,42H,4-9,11H2,1-3H3,(H2,33,41)/t12-,16-,18?,20?,22-,28-/m0/s1
InChIKeyIIGNBNGXZAAFBM-BVXQQFAHSA-N
XLogP1.26
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.60
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

(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)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123422692
8-[[cyclopropyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230056
(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)-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-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123331104
(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)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123340761
(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)-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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123844515

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(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)C1C2=O)C1CCC1.
What is the InChIKey of (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?
The InChIKey is IIGNBNGXZAAFBM-BVXQQFAHSA-N. The full InChI is InChI=1S/C29H34F3N3O7/c1-4-35(14-6-5-7-14)11-13-10-17(36)19-15(21(13)29(30,31)32)8-12-9-16-22(34(2)3)24(38)20(27(33)41)26(40)28(16,42)25(39)18(12)23(19)37/h10,12,14,16,18,20,22,36,42H,4-9,11H2,1-3H3,(H2,33,41)/t12-,16-,18?,20?,22-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 593.60 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123521109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).