(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

C26H30N2O2 — CID 7278906

IUPAC(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3[C@H]2NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H30N2O2/c1-30-21-8-6-17(7-9-21)16-28-24(22-4-2-3-5-23(22)25(28)29)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h2-9,18-20,24,27H,10-16H2,1H3/t18?,19?,20?,24-,26?/m0/s1
InChIKeyJMSJETMTSGHQTI-YMPIYDPWSA-N
MW402.54 g/mol
LogP4.91
Rot. Bonds5

About (3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 7278906) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID7278906
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3[C@H]2NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H30N2O2/c1-30-21-8-6-17(7-9-21)16-28-24(22-4-2-3-5-23(22)25(28)29)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h2-9,18-20,24,27H,10-16H2,1H3/t18?,19?,20?,24-,26?/m0/s1
InChIKeyJMSJETMTSGHQTI-YMPIYDPWSA-N
XLogP4.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20866652
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
(1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one
CID 132604769
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144
(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92656066
2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one
CID 102202344
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20854818
(7R)-6-[(4-methoxyphenyl)methyl]-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714277

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of (3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 7278906) is (3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3[C@H]2NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is JMSJETMTSGHQTI-YMPIYDPWSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-30-21-8-6-17(7-9-21)16-28-24(22-4-2-3-5-23(22)25(28)29)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h2-9,18-20,24,27H,10-16H2,1H3/t18?,19?,20?,24-,26?/m0/s1.
What are the key properties of (3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 402.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 7278906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).