2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one

C22H25ClN2O — CID 70297048

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2Cc3ccccc3CC2=O)CC1
InChIInChI=1S/C22H25ClN2O/c23-19-7-3-6-18(13-19)22(15-24)10-8-20(9-11-22)25-14-17-5-2-1-4-16(17)12-21(25)26/h1-7,13,20H,8-12,14-15,24H2
InChIKeyLDXQBZVGJLEZKK-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.06
Rot. Bonds3

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 70297048) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one
PubChem CID70297048
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2Cc3ccccc3CC2=O)CC1
InChIInChI=1S/C22H25ClN2O/c23-19-7-3-6-18(13-19)22(15-24)10-8-20(9-11-22)25-14-17-5-2-1-4-16(17)12-21(25)26/h1-7,13,20H,8-12,14-15,24H2
InChIKeyLDXQBZVGJLEZKK-UHFFFAOYSA-N
XLogP4.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[cis-4-(Aminomethyl)-4-(3-Chlorophenyl)cyclohexyl]piperidin-2-One
CID 71184749
2-(3-Chloro-phenyl)-N-[1-(4-iodo-benzyl)-piperidin-4-yl]-acetamide
CID 9804703
2-(3-Chloro-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9841846
2-(3,4-Dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride
CID 19788003
2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 132016545
3-chloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541808
1-(4-chlorophenyl)-1,4-dihydro-3(2H)-isoquinolinone
CID 2818272
Gsk-424887
CID 76958276
N-(1-Benzyl-piperidin-4-yl)-2-(3-chloro-phenyl)-acetamide
CID 10712370
2-(3-Chloro-phenyl)-N-[1-(3-iodo-benzyl)-piperidin-4-yl]-acetamide
CID 11016132
3-[1-[(3-Chlorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
CID 14479859
2-[2-(3-Chlorophenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24772778

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one (CID 70297048) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one is NCC1(c2cccc(Cl)c2)CCC(N2Cc3ccccc3CC2=O)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is LDXQBZVGJLEZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O/c23-19-7-3-6-18(13-19)22(15-24)10-8-20(9-11-22)25-14-17-5-2-1-4-16(17)12-21(25)26/h1-7,13,20H,8-12,14-15,24H2.
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 368.91 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 70297048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).