(3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C34H33NO3 — CID 16746370

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc3ccccc23)cc1OC
InChIInChI=1S/C34H33NO3/c1-22-10-9-15-27-31(22)34(36)35(21-23-11-5-4-6-12-23)33(27)28-18-16-24-13-7-8-14-26(24)32(28)25-17-19-29(37-2)30(20-25)38-3/h4-9,11-20,22,27,31,33H,10,21H2,1-3H3/t22-,27+,31+,33-/m1/s1
InChIKeyMMDNWBOVBMBAMN-ZRAQNQHRSA-N
MW503.64 g/mol
LogP7.44
Rot. Bonds6

About (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746370) has the molecular formula C34H33NO3 and a molecular weight of 503.64 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746370
Molecular FormulaC34H33NO3
Molecular Weight503.64 g/mol
Exact Mass503.25
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc3ccccc23)cc1OC
InChIInChI=1S/C34H33NO3/c1-22-10-9-15-27-31(22)34(36)35(21-23-11-5-4-6-12-23)33(27)28-18-16-24-13-7-8-14-26(24)32(28)25-17-19-29(37-2)30(20-25)38-3/h4-9,11-20,22,27,31,33H,10,21H2,1-3H3/t22-,27+,31+,33-/m1/s1
InChIKeyMMDNWBOVBMBAMN-ZRAQNQHRSA-N
XLogP7.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746370) is (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(-c2c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc3ccccc23)cc1OC.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is MMDNWBOVBMBAMN-ZRAQNQHRSA-N. The full InChI is InChI=1S/C34H33NO3/c1-22-10-9-15-27-31(22)34(36)35(21-23-11-5-4-6-12-23)33(27)28-18-16-24-13-7-8-14-26(24)32(28)25-17-19-29(37-2)30(20-25)38-3/h4-9,11-20,22,27,31,33H,10,21H2,1-3H3/t22-,27+,31+,33-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 503.64 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-3-[1-(3,4-dimethoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).