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

C14H15N3O2 — CID 55233474

IUPAC3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one
SMILESO=C1CCC(Nc2cc3ccccc3c(=O)[nH]2)CN1
InChIInChI=1S/C14H15N3O2/c18-13-6-5-10(8-15-13)16-12-7-9-3-1-2-4-11(9)14(19)17-12/h1-4,7,10H,5-6,8H2,(H,15,18)(H2,16,17,19)
InChIKeyBQGLCQKGENBEDW-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.22
Rot. Bonds2

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

3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one (PubChem CID 55233474) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one
PubChem CID55233474
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one
SMILESO=C1CCC(Nc2cc3ccccc3c(=O)[nH]2)CN1
InChIInChI=1S/C14H15N3O2/c18-13-6-5-10(8-15-13)16-12-7-9-3-1-2-4-11(9)14(19)17-12/h1-4,7,10H,5-6,8H2,(H,15,18)(H2,16,17,19)
InChIKeyBQGLCQKGENBEDW-UHFFFAOYSA-N
XLogP1.22
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one
CID 64732303
3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one
CID 61039289
3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one
CID 62094516
5-(naphthalen-1-ylmethylamino)piperidin-2-one
CID 63378732
3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one
CID 83029387
3-[(2-methylcyclopentyl)amino]-2H-isoquinolin-1-one
CID 63281680
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one
CID 62842429
N-(6-oxopiperidin-3-yl)naphthalene-1-sulfonamide
CID 115684185
3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one
CID 62642560
3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one
CID 54939297
N-cyclopropyl-3-[(1-oxo-2H-isoquinolin-3-yl)amino]propanamide
CID 79394641
N-(6-oxopiperidin-3-yl)naphthalene-1-carboxamide
CID 62491603

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one (CID 55233474) is 3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one is O=C1CCC(Nc2cc3ccccc3c(=O)[nH]2)CN1.
What is the InChIKey of 3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one?
The InChIKey is BQGLCQKGENBEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c18-13-6-5-10(8-15-13)16-12-7-9-3-1-2-4-11(9)14(19)17-12/h1-4,7,10H,5-6,8H2,(H,15,18)(H2,16,17,19).
What are the key properties of 3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one?
3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one has a molecular weight of 257.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 55233474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).