1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one

C24H29N3O — CID 58188845

IUPAC1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one
SMILESO=C1CN=C(NCCCC2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C24H29N3O/c28-23-17-26-24(22-11-5-4-10-21(22)23)25-14-6-9-19-12-15-27(16-13-19)18-20-7-2-1-3-8-20/h1-5,7-8,10-11,19H,6,9,12-18H2,(H,25,26)
InChIKeyYMJOLHQUXJBBCT-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.91
Rot. Bonds6

About 1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one

1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one (PubChem CID 58188845) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one
PubChem CID58188845
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one
SMILESO=C1CN=C(NCCCC2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C24H29N3O/c28-23-17-26-24(22-11-5-4-10-21(22)23)25-14-6-9-19-12-15-27(16-13-19)18-20-7-2-1-3-8-20/h1-5,7-8,10-11,19H,6,9,12-18H2,(H,25,26)
InChIKeyYMJOLHQUXJBBCT-UHFFFAOYSA-N
XLogP3.91
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(1-benzylpiperidin-4-yl)ethanamine;hydrochloride
CID 14096838
2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine
CID 142032908
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 11646798
2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane
CID 142032907
4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane
CID 142036971
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 139624970
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenoxybenzamide
CID 14851781
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylmethoxyaniline
CID 54330265
1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474665

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one?
The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one (CID 58188845) is 1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one?
The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one is O=C1CN=C(NCCCC2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one?
The InChIKey is YMJOLHQUXJBBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c28-23-17-26-24(22-11-5-4-10-21(22)23)25-14-6-9-19-12-15-27(16-13-19)18-20-7-2-1-3-8-20/h1-5,7-8,10-11,19H,6,9,12-18H2,(H,25,26).
What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one?
1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one has a molecular weight of 375.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one is sourced from PubChem (CID 58188845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).