N-(3-aminopropyl)isoquinoline-3-carboxamide

C13H15N3O — CID 5279580

IUPACN-(3-aminopropyl)isoquinoline-3-carboxamide
SMILESNCCCNC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C13H15N3O/c14-6-3-7-15-13(17)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,8-9H,3,6-7,14H2,(H,15,17)
InChIKeyCUDZJYISWMFELV-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.31
Rot. Bonds4

About N-(3-aminopropyl)isoquinoline-3-carboxamide

N-(3-aminopropyl)isoquinoline-3-carboxamide (PubChem CID 5279580) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-(3-aminopropyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)isoquinoline-3-carboxamide
PubChem CID5279580
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-(3-aminopropyl)isoquinoline-3-carboxamide
SMILESNCCCNC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C13H15N3O/c14-6-3-7-15-13(17)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,8-9H,3,6-7,14H2,(H,15,17)
InChIKeyCUDZJYISWMFELV-UHFFFAOYSA-N
XLogP1.31
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)isoquinoline-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)isoquinoline-3-carboxamide (CID 5279580) is N-(3-aminopropyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)isoquinoline-3-carboxamide is NCCCNC(=O)c1cc2ccccc2cn1.
What is the InChIKey of N-(3-aminopropyl)isoquinoline-3-carboxamide?
The InChIKey is CUDZJYISWMFELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-6-3-7-15-13(17)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,8-9H,3,6-7,14H2,(H,15,17).
What are the key properties of N-(3-aminopropyl)isoquinoline-3-carboxamide?
N-(3-aminopropyl)isoquinoline-3-carboxamide has a molecular weight of 229.28 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 N-(3-aminopropyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 5279580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).