(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

C24H20N2O6 — CID 6663905

IUPAC(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]43)[C@@H]2c2cccc(O)c2)C1=O
InChIInChI=1S/C24H20N2O6/c1-10-7-17(28)20-16(21(10)29)9-15-13(18(20)11-3-2-4-12(27)8-11)5-6-14-19(15)23(31)26(22(14)30)24(25)32/h2-5,7-8,14-15,18-19,27H,6,9H2,1H3,(H2,25,32)/t14-,15+,18-,19-/m0/s1
InChIKeyNRBNHEUSFWTCAE-QXGSTGNESA-N
MW432.43 g/mol
LogP1.90
Rot. Bonds1

About (3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 6663905) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
PubChem CID6663905
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]43)[C@@H]2c2cccc(O)c2)C1=O
InChIInChI=1S/C24H20N2O6/c1-10-7-17(28)20-16(21(10)29)9-15-13(18(20)11-3-2-4-12(27)8-11)5-6-14-19(15)23(31)26(22(14)30)24(25)32/h2-5,7-8,14-15,18-19,27H,6,9H2,1H3,(H2,25,32)/t14-,15+,18-,19-/m0/s1
InChIKeyNRBNHEUSFWTCAE-QXGSTGNESA-N
XLogP1.90
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663876
(3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663886
6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 5103377
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663880
(3aS,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663887
6-(2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4276617
6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 5054474
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663903
9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 3517566
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6665007
6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4614693
2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4180433

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
The IUPAC name of (3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (CID 6663905) is (3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.
What is the SMILES notation for (3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
The canonical SMILES for (3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]43)[C@@H]2c2cccc(O)c2)C1=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
The InChIKey is NRBNHEUSFWTCAE-QXGSTGNESA-N. The full InChI is InChI=1S/C24H20N2O6/c1-10-7-17(28)20-16(21(10)29)9-15-13(18(20)11-3-2-4-12(27)8-11)5-6-14-19(15)23(31)26(22(14)30)24(25)32/h2-5,7-8,14-15,18-19,27H,6,9H2,1H3,(H2,25,32)/t14-,15+,18-,19-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 432.43 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 6663905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).