6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide

C17H17N3O2 — CID 15982885

IUPAC6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide
SMILESNCCCc1cc2cc[nH]c(=O)c2c2cc(C(N)=O)ccc12
InChIInChI=1S/C17H17N3O2/c18-6-1-2-10-8-11-5-7-20-17(22)15(11)14-9-12(16(19)21)3-4-13(10)14/h3-5,7-9H,1-2,6,18H2,(H2,19,21)(H,20,22)
InChIKeyDAMFMNVMAIDVOW-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.67
Rot. Bonds4

About 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide

6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide (PubChem CID 15982885) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide
PubChem CID15982885
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide
SMILESNCCCc1cc2cc[nH]c(=O)c2c2cc(C(N)=O)ccc12
InChIInChI=1S/C17H17N3O2/c18-6-1-2-10-8-11-5-7-20-17(22)15(11)14-9-12(16(19)21)3-4-13(10)14/h3-5,7-9H,1-2,6,18H2,(H2,19,21)(H,20,22)
InChIKeyDAMFMNVMAIDVOW-UHFFFAOYSA-N
XLogP1.67
TPSA101.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide?
The IUPAC name of 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide (CID 15982885) is 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide.
What is the SMILES notation for 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide?
The canonical SMILES for 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide is NCCCc1cc2cc[nH]c(=O)c2c2cc(C(N)=O)ccc12.
What is the InChIKey of 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide?
The InChIKey is DAMFMNVMAIDVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-6-1-2-10-8-11-5-7-20-17(22)15(11)14-9-12(16(19)21)3-4-13(10)14/h3-5,7-9H,1-2,6,18H2,(H2,19,21)(H,20,22).
What are the key properties of 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide?
6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carboxamide is sourced from PubChem (CID 15982885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).