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

C27H27NO — CID 16746391

IUPAC(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1
InChIInChI=1S/C27H27NO/c1-2-20-13-8-14-24-25(20)27(29)28(18-19-9-4-3-5-10-19)26(24)23-16-15-21-11-6-7-12-22(21)17-23/h3-12,14-17,20,24-26H,2,13,18H2,1H3/t20-,24+,25+,26+/m1/s1
InChIKeyARULCYQWKIEEMD-CHQQOIJLSA-N
MW381.52 g/mol
LogP6.14
Rot. Bonds4

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

(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746391) has the molecular formula C27H27NO and a molecular weight of 381.52 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746391
Molecular FormulaC27H27NO
Molecular Weight381.52 g/mol
Exact Mass381.21
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1
InChIInChI=1S/C27H27NO/c1-2-20-13-8-14-24-25(20)27(29)28(18-19-9-4-3-5-10-19)26(24)23-16-15-21-11-6-7-12-22(21)17-23/h3-12,14-17,20,24-26H,2,13,18H2,1H3/t20-,24+,25+,26+/m1/s1
InChIKeyARULCYQWKIEEMD-CHQQOIJLSA-N
XLogP6.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.14
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

Naphthalen-2-yl(pyrrolidin-1-yl)methanone
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-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746391) is (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-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-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC[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-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is ARULCYQWKIEEMD-CHQQOIJLSA-N. The full InChI is InChI=1S/C27H27NO/c1-2-20-13-8-14-24-25(20)27(29)28(18-19-9-4-3-5-10-19)26(24)23-16-15-21-11-6-7-12-22(21)17-23/h3-12,14-17,20,24-26H,2,13,18H2,1H3/t20-,24+,25+,26+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 381.52 g/mol, XLogP of 6.14, 4 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-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).