6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one

C21H23N3O — CID 59290566

IUPAC6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(N[C@@H]3CCCN(Cc4ccccc4)C3)ccc12
InChIInChI=1S/C21H23N3O/c25-21-20-9-8-18(13-17(20)10-11-22-21)23-19-7-4-12-24(15-19)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19,23H,4,7,12,14-15H2,(H,22,25)/t19-/m1/s1
InChIKeyGAUVWDCIOADOMU-LJQANCHMSA-N
MW333.44 g/mol
LogP3.60
Rot. Bonds4

About 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one

6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one (PubChem CID 59290566) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
PubChem CID59290566
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(N[C@@H]3CCCN(Cc4ccccc4)C3)ccc12
InChIInChI=1S/C21H23N3O/c25-21-20-9-8-18(13-17(20)10-11-22-21)23-19-7-4-12-24(15-19)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19,23H,4,7,12,14-15H2,(H,22,25)/t19-/m1/s1
InChIKeyGAUVWDCIOADOMU-LJQANCHMSA-N
XLogP3.60
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290709
6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290703
6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593607
6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68592793
6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68591678
6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593049
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
6-(azepan-4-ylamino)-2H-isoquinolin-1-one
CID 59290710
1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine
CID 113343345
1-benzyl-N-(1H-imidazol-2-yl)piperidin-3-amine
CID 106575517
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one (CID 59290566) is 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(N[C@@H]3CCCN(Cc4ccccc4)C3)ccc12.
What is the InChIKey of 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is GAUVWDCIOADOMU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O/c25-21-20-9-8-18(13-17(20)10-11-22-21)23-19-7-4-12-24(15-19)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19,23H,4,7,12,14-15H2,(H,22,25)/t19-/m1/s1.
What are the key properties of 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one?
6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 333.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 59290566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).