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

C14H15N3O2 — CID 62094516

IUPAC3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one
SMILESO=C1NCCCC1Nc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H15N3O2/c18-13-10-5-2-1-4-9(10)8-12(17-13)16-11-6-3-7-15-14(11)19/h1-2,4-5,8,11H,3,6-7H2,(H,15,19)(H2,16,17,18)
InChIKeyHUWBHTNVULUBOK-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.22
Rot. Bonds2

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

3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one (PubChem CID 62094516) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one
PubChem CID62094516
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one
SMILESO=C1NCCCC1Nc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H15N3O2/c18-13-10-5-2-1-4-9(10)8-12(17-13)16-11-6-3-7-15-14(11)19/h1-2,4-5,8,11H,3,6-7H2,(H,15,19)(H2,16,17,18)
InChIKeyHUWBHTNVULUBOK-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one (CID 62094516) is 3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one is O=C1NCCCC1Nc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one?
The InChIKey is HUWBHTNVULUBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c18-13-10-5-2-1-4-9(10)8-12(17-13)16-11-6-3-7-15-14(11)19/h1-2,4-5,8,11H,3,6-7H2,(H,15,19)(H2,16,17,18).
What are the key properties of 3-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one?
3-[(2-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-[(2-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 62094516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).