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

C26H25NO — CID 16746425

IUPAC(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1
InChIInChI=1S/C26H25NO/c1-18-8-7-13-23-24(18)26(28)27(17-19-9-3-2-4-10-19)25(23)22-15-14-20-11-5-6-12-21(20)16-22/h2-7,9-16,18,23-25H,8,17H2,1H3/t18-,23+,24+,25+/m1/s1
InChIKeyRBOGTOKHHDCLPU-DNQHQPOYSA-N
MW367.49 g/mol
LogP5.75
Rot. Bonds3

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

(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746425) has the molecular formula C26H25NO and a molecular weight of 367.49 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746425
Molecular FormulaC26H25NO
Molecular Weight367.49 g/mol
Exact Mass367.19
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1
InChIInChI=1S/C26H25NO/c1-18-8-7-13-23-24(18)26(28)27(17-19-9-3-2-4-10-19)25(23)22-15-14-20-11-5-6-12-21(20)16-22/h2-7,9-16,18,23-25H,8,17H2,1H3/t18-,23+,24+,25+/m1/s1
InChIKeyRBOGTOKHHDCLPU-DNQHQPOYSA-N
XLogP5.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 795353
(3R,3aR,7aR)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060474
(3R,3aR,7aR)-2-benzyl-3-[4-fluoro-3-(4-methylphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060500
N-(9-anthrylmethyl)-1-cyclooctyl-N-methyl-5-oxo-pyrrolidine-3-carboxamide
CID 16072550
N-(9-anthrylmethyl)-1-cycloheptyl-N-methyl-5-oxo-pyrrolidine-3-carboxamide
CID 16072552
N-(9-anthrylmethyl)-1-cyclohexyl-N-methyl-5-oxo-pyrrolidine-3-carboxamide
CID 16072553
N-(anthracen-9-ylmethyl)-1-{bicyclo[2.2.1]heptan-2-yl}-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 23647180
(4-Methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 883764
(3,5-Dimethylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 24686521
1-[4-[(2,4-Dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10051194
N,N-Diethyl-4-phenylnaphthalene-2-carboxamide
CID 13272349
N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-phenylpropanamide
CID 15983816

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746425) is (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is RBOGTOKHHDCLPU-DNQHQPOYSA-N. The full InChI is InChI=1S/C26H25NO/c1-18-8-7-13-23-24(18)26(28)27(17-19-9-3-2-4-10-19)25(23)22-15-14-20-11-5-6-12-21(20)16-22/h2-7,9-16,18,23-25H,8,17H2,1H3/t18-,23+,24+,25+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 367.49 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).