3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one

C13H17N3O — CID 115319461

IUPAC3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one
SMILESCN(CCCN)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H17N3O/c1-16(8-4-7-14)12-9-10-5-2-3-6-11(10)13(17)15-12/h2-3,5-6,9H,4,7-8,14H2,1H3,(H,15,17)
InChIKeyPQIVLRVXNHRCQC-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.31
Rot. Bonds4

About 3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one

3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one (PubChem CID 115319461) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one
PubChem CID115319461
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one
SMILESCN(CCCN)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H17N3O/c1-16(8-4-7-14)12-9-10-5-2-3-6-11(10)13(17)15-12/h2-3,5-6,9H,4,7-8,14H2,1H3,(H,15,17)
InChIKeyPQIVLRVXNHRCQC-UHFFFAOYSA-N
XLogP1.31
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one (CID 115319461) is 3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one is CN(CCCN)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one?
The InChIKey is PQIVLRVXNHRCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-16(8-4-7-14)12-9-10-5-2-3-6-11(10)13(17)15-12/h2-3,5-6,9H,4,7-8,14H2,1H3,(H,15,17).
What are the key properties of 3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one?
3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one has a molecular weight of 231.30 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 115319461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).