(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile

C29H28N2O7 — CID 468865

IUPAC4-[[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl]amino]benzonitrile
SMILESCOC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)OC)OC)NC5=CC=C(C=C5)C#N
InChIInChI=1S/C29H28N2O7/c1-34-21-11-18-19(12-22(21)35-2)27(31-17-7-5-15(13-30)6-8-17)20-14-38-29(33)26(20)25(18)16-9-23(36-3)28(32)24(10-16)37-4/h5-12,20,25-27,31-32H,14H2,1-4H3/t20-,25+,26-,27+/m0/s1
InChIKeyWGEAIKSPJFUISL-ULBKPHCJSA-N
MW516.50 g/mol
LogP3.90
Rot. Bonds7

About (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile

(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile (PubChem CID 468865) has the molecular formula C29H28N2O7 and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-[[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile
PubChem CID468865
Molecular FormulaC29H28N2O7
Molecular Weight516.50 g/mol
Exact Mass516.19
IUPAC Name4-[[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl]amino]benzonitrile
SMILESCOC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)OC)OC)NC5=CC=C(C=C5)C#N
InChIInChI=1S/C29H28N2O7/c1-34-21-11-18-19(12-22(21)35-2)27(31-17-7-5-15(13-30)6-8-17)20-14-38-29(33)26(20)25(18)16-9-23(36-3)28(32)24(10-16)37-4/h5-12,20,25-27,31-32H,14H2,1-4H3/t20-,25+,26-,27+/m0/s1
InChIKeyWGEAIKSPJFUISL-ULBKPHCJSA-N
XLogP3.90
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity856

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile?
The IUPAC name of (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile (CID 468865) is 4-[[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl]amino]benzonitrile.
What is the SMILES notation for (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile?
The canonical SMILES for (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile is COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)OC)OC)NC5=CC=C(C=C5)C#N.
What is the InChIKey of (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile?
The InChIKey is WGEAIKSPJFUISL-ULBKPHCJSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-34-21-11-18-19(12-22(21)35-2)27(31-17-7-5-15(13-30)6-8-17)20-14-38-29(33)26(20)25(18)16-9-23(36-3)28(32)24(10-16)37-4/h5-12,20,25-27,31-32H,14H2,1-4H3/t20-,25+,26-,27+/m0/s1.
What are the key properties of (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile?
(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile has a molecular weight of 516.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile is sourced from PubChem (CID 468865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).