(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C30H31NO3 — CID 16746500

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1
InChIInChI=1S/C30H31NO3/c1-20-8-7-11-25-28(20)30(32)31(19-21-9-5-4-6-10-21)29(25)26-18-23(14-17-27(26)34-3)22-12-15-24(33-2)16-13-22/h4-7,9-18,20,25,28-29H,8,19H2,1-3H3/t20-,25+,28+,29-/m1/s1
InChIKeyQJLHGNUMZRQIHJ-SBJBRADRSA-N
MW453.58 g/mol
LogP6.28
Rot. Bonds6

About (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746500) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746500
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1
InChIInChI=1S/C30H31NO3/c1-20-8-7-11-25-28(20)30(32)31(19-21-9-5-4-6-10-21)29(25)26-18-23(14-17-27(26)34-3)22-12-15-24(33-2)16-13-22/h4-7,9-18,20,25,28-29H,8,19H2,1-3H3/t20-,25+,28+,29-/m1/s1
InChIKeyQJLHGNUMZRQIHJ-SBJBRADRSA-N
XLogP6.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746500) is (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is QJLHGNUMZRQIHJ-SBJBRADRSA-N. The full InChI is InChI=1S/C30H31NO3/c1-20-8-7-11-25-28(20)30(32)31(19-21-9-5-4-6-10-21)29(25)26-18-23(14-17-27(26)34-3)22-12-15-24(33-2)16-13-22/h4-7,9-18,20,25,28-29H,8,19H2,1-3H3/t20-,25+,28+,29-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 453.58 g/mol, XLogP of 6.28, 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-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).