(3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one

C23H28N2O — CID 11893244

IUPAC(3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one
SMILESC[C@H]1[C@@H](N[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)CCC[C@@H]1C
InChIInChI=1S/C23H28N2O/c1-16-9-8-14-21(17(16)2)24-22-19-12-6-7-13-20(19)23(26)25(22)15-18-10-4-3-5-11-18/h3-7,10-13,16-17,21-22,24H,8-9,14-15H2,1-2H3/t16-,17+,21-,22-/m0/s1
InChIKeySFZFJLNLICHCTF-YVCBRDFCSA-N
MW348.49 g/mol
LogP4.76
Rot. Bonds4

About (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one

(3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one (PubChem CID 11893244) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one
PubChem CID11893244
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one
SMILESC[C@H]1[C@@H](N[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)CCC[C@@H]1C
InChIInChI=1S/C23H28N2O/c1-16-9-8-14-21(17(16)2)24-22-19-12-6-7-13-20(19)23(26)25(22)15-18-10-4-3-5-11-18/h3-7,10-13,16-17,21-22,24H,8-9,14-15H2,1-2H3/t16-,17+,21-,22-/m0/s1
InChIKeySFZFJLNLICHCTF-YVCBRDFCSA-N
XLogP4.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one with MolForge

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Related Compounds

2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866645
(2R)-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 124770664
N-[4-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]phenyl]acetamide
CID 46256528
3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
CID 20866635
2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20866652
(3R)-1-benzyl-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 129419133
(3S)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one
CID 124770676
(3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one
CID 7315793
2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide
CID 4124667
2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
CID 20866710
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one?
The IUPAC name of (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one (CID 11893244) is (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one is C[C@H]1[C@@H](N[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)CCC[C@@H]1C.
What is the InChIKey of (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one?
The InChIKey is SFZFJLNLICHCTF-YVCBRDFCSA-N. The full InChI is InChI=1S/C23H28N2O/c1-16-9-8-14-21(17(16)2)24-22-19-12-6-7-13-20(19)23(26)25(22)15-18-10-4-3-5-11-18/h3-7,10-13,16-17,21-22,24H,8-9,14-15H2,1-2H3/t16-,17+,21-,22-/m0/s1.
What are the key properties of (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one?
(3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one has a molecular weight of 348.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 11893244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).