(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H28N2O7 — CID 91365390

IUPAC(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC1=CC=C(c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)C1
InChIInChI=1S/C27H28N2O7/c1-11-4-5-12(8-11)14-6-7-17(30)19-15(14)9-13-10-16-21(29(2)3)23(32)20(26(28)35)25(34)27(16,36)24(33)18(13)22(19)31/h4-7,13,16,18,20-21,30,36H,8-10H2,1-3H3,(H2,28,35)/t13-,16-,18?,20?,21-,27-/m1/s1
InChIKeySEOBUNKMSACHEZ-OXLKLXRYSA-N
MW492.53 g/mol
LogP0.60
Rot. Bonds3

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91365390) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91365390
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC1=CC=C(c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)C1
InChIInChI=1S/C27H28N2O7/c1-11-4-5-12(8-11)14-6-7-17(30)19-15(14)9-13-10-16-21(29(2)3)23(32)20(26(28)35)25(34)27(16,36)24(33)18(13)22(19)31/h4-7,13,16,18,20-21,30,36H,8-10H2,1-3H3,(H2,28,35)/t13-,16-,18?,20?,21-,27-/m1/s1
InChIKeySEOBUNKMSACHEZ-OXLKLXRYSA-N
XLogP0.60
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-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

(4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91351921
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
(4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91000392
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90999071
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 137132058
(4S,4aS,5aR,12aS)-7-(3-carbamoylphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91049404
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136658928
2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide
CID 90749184

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91365390) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC1=CC=C(c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)C1.
What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is SEOBUNKMSACHEZ-OXLKLXRYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-11-4-5-12(8-11)14-6-7-17(30)19-15(14)9-13-10-16-21(29(2)3)23(32)20(26(28)35)25(34)27(16,36)24(33)18(13)22(19)31/h4-7,13,16,18,20-21,30,36H,8-10H2,1-3H3,(H2,28,35)/t13-,16-,18?,20?,21-,27-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91365390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).