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

C33H31NO2 — CID 16746421

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[1-(4-methoxyphenyl)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)cc1
InChIInChI=1S/C33H31NO2/c1-22-9-8-14-28-30(22)33(35)34(21-23-10-4-3-5-11-23)32(28)29-20-17-24-12-6-7-13-27(24)31(29)25-15-18-26(36-2)19-16-25/h3-8,10-20,22,28,30,32H,9,21H2,1-2H3/t22-,28+,30+,32-/m1/s1
InChIKeyQZYZYZGGQGJXMN-MVXLQIMRSA-N
MW473.62 g/mol
LogP7.43
Rot. Bonds5

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

(3R,3aS,7R,7aS)-2-benzyl-3-[1-(4-methoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746421) has the molecular formula C33H31NO2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[1-(4-methoxyphenyl)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-(4-methoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746421
Molecular FormulaC33H31NO2
Molecular Weight473.62 g/mol
Exact Mass473.24
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[1-(4-methoxyphenyl)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)cc1
InChIInChI=1S/C33H31NO2/c1-22-9-8-14-28-30(22)33(35)34(21-23-10-4-3-5-11-23)32(28)29-20-17-24-12-6-7-13-27(24)31(29)25-15-18-26(36-2)19-16-25/h3-8,10-20,22,28,30,32H,9,21H2,1-2H3/t22-,28+,30+,32-/m1/s1
InChIKeyQZYZYZGGQGJXMN-MVXLQIMRSA-N
XLogP7.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-(4-methoxyphenyl)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-(4-methoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746421) is (3R,3aS,7R,7aS)-2-benzyl-3-[1-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)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)cc1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[1-(4-methoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is QZYZYZGGQGJXMN-MVXLQIMRSA-N. The full InChI is InChI=1S/C33H31NO2/c1-22-9-8-14-28-30(22)33(35)34(21-23-10-4-3-5-11-23)32(28)29-20-17-24-12-6-7-13-27(24)31(29)25-15-18-26(36-2)19-16-25/h3-8,10-20,22,28,30,32H,9,21H2,1-2H3/t22-,28+,30+,32-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[1-(4-methoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[1-(4-methoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 473.62 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-3-[1-(4-methoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).