6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one

C21H22ClN3O — CID 68592793

IUPAC6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCCN(Cc4ccccc4Cl)C3)ccc12
InChIInChI=1S/C21H22ClN3O/c22-20-6-2-1-4-16(20)13-25-11-3-5-18(14-25)24-17-7-8-19-15(12-17)9-10-23-21(19)26/h1-2,4,6-10,12,18,24H,3,5,11,13-14H2,(H,23,26)
InChIKeyPCRHXXBVJMQZLD-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.26
Rot. Bonds4

About 6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one

6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one (PubChem CID 68592793) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
PubChem CID68592793
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCCN(Cc4ccccc4Cl)C3)ccc12
InChIInChI=1S/C21H22ClN3O/c22-20-6-2-1-4-16(20)13-25-11-3-5-18(14-25)24-17-7-8-19-15(12-17)9-10-23-21(19)26/h1-2,4,6-10,12,18,24H,3,5,11,13-14H2,(H,23,26)
InChIKeyPCRHXXBVJMQZLD-UHFFFAOYSA-N
XLogP4.26
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68591678
6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290566
6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593607
6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290703
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290709
6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593049
N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 68593122
6-(azepan-4-ylamino)-2H-isoquinolin-1-one
CID 59290710
6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one
CID 59226273
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
1-[(2-chlorophenyl)methyl]-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925064
3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one
CID 146104501

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one (CID 68592793) is 6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(NC3CCCN(Cc4ccccc4Cl)C3)ccc12.
What is the InChIKey of 6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is PCRHXXBVJMQZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c22-20-6-2-1-4-16(20)13-25-11-3-5-18(14-25)24-17-7-8-19-15(12-17)9-10-23-21(19)26/h1-2,4,6-10,12,18,24H,3,5,11,13-14H2,(H,23,26).
What are the key properties of 6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 367.88 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 68592793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).