(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide

C42H34N2O7 — CID 6660789

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
SMILESNC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(OCc3ccccc3)cc2O)C1=O
InChIInChI=1S/C42H34N2O7/c43-41(50)44-39(48)30-19-18-28-32(36(30)40(44)49)21-33-38(47)31(25-12-6-2-7-13-25)22-35(46)42(33,26-14-8-3-9-15-26)37(28)29-17-16-27(20-34(29)45)51-23-24-10-4-1-5-11-24/h1-18,20,22,30,32-33,36-37,45H,19,21,23H2,(H2,43,50)/t30-,32+,33-,36-,37+,42-/m0/s1
InChIKeyMGGJFAAZQRBCRW-UIMMZYQGSA-N
MW678.74 g/mol
LogP5.87
Rot. Bonds6

About (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide

(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 6660789) has the molecular formula C42H34N2O7 and a molecular weight of 678.74 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
PubChem CID6660789
Molecular FormulaC42H34N2O7
Molecular Weight678.74 g/mol
Exact Mass678.24
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
SMILESNC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(OCc3ccccc3)cc2O)C1=O
InChIInChI=1S/C42H34N2O7/c43-41(50)44-39(48)30-19-18-28-32(36(30)40(44)49)21-33-38(47)31(25-12-6-2-7-13-25)22-35(46)42(33,26-14-8-3-9-15-26)37(28)29-17-16-27(20-34(29)45)51-23-24-10-4-1-5-11-24/h1-18,20,22,30,32-33,36-37,45H,19,21,23H2,(H2,43,50)/t30-,32+,33-,36-,37+,42-/m0/s1
InChIKeyMGGJFAAZQRBCRW-UIMMZYQGSA-N
XLogP5.87
TPSA144.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.74
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide with MolForge

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Related Compounds

(3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660770
6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3627159
methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
CID 6660427
6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 3281978
6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 5128672
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4296539
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 6661359
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6657217
(2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640866
2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 3518063
6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5099331
2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4129074

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?
The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide (CID 6660789) is (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide.
What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?
The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide is NC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(OCc3ccccc3)cc2O)C1=O.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?
The InChIKey is MGGJFAAZQRBCRW-UIMMZYQGSA-N. The full InChI is InChI=1S/C42H34N2O7/c43-41(50)44-39(48)30-19-18-28-32(36(30)40(44)49)21-33-38(47)31(25-12-6-2-7-13-25)22-35(46)42(33,26-14-8-3-9-15-26)37(28)29-17-16-27(20-34(29)45)51-23-24-10-4-1-5-11-24/h1-18,20,22,30,32-33,36-37,45H,19,21,23H2,(H2,43,50)/t30-,32+,33-,36-,37+,42-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 678.74 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 6660789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).