7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide

C21H16N6O3 — CID 151636023

IUPAC7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc(N4CC(C=O)=NC4=O)cc3)ncc2c1
InChIInChI=1S/C21H16N6O3/c22-19(23)13-2-1-12-8-18(24-9-14(12)7-13)20(29)25-15-3-5-17(6-4-15)27-10-16(11-28)26-21(27)30/h1-9,11H,10H2,(H3,22,23)(H,25,29)
InChIKeyQRNCMKXJLXRJFQ-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.35
Rot. Bonds5

About 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide

7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide (PubChem CID 151636023) has the molecular formula C21H16N6O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide
PubChem CID151636023
Molecular FormulaC21H16N6O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc(N4CC(C=O)=NC4=O)cc3)ncc2c1
InChIInChI=1S/C21H16N6O3/c22-19(23)13-2-1-12-8-18(24-9-14(12)7-13)20(29)25-15-3-5-17(6-4-15)27-10-16(11-28)26-21(27)30/h1-9,11H,10H2,(H3,22,23)(H,25,29)
InChIKeyQRNCMKXJLXRJFQ-UHFFFAOYSA-N
XLogP2.35
TPSA141.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide?
The IUPAC name of 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide (CID 151636023) is 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide?
The canonical SMILES for 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc(N4CC(C=O)=NC4=O)cc3)ncc2c1.
What is the InChIKey of 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide?
The InChIKey is QRNCMKXJLXRJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3/c22-19(23)13-2-1-12-8-18(24-9-14(12)7-13)20(29)25-15-3-5-17(6-4-15)27-10-16(11-28)26-21(27)30/h1-9,11H,10H2,(H3,22,23)(H,25,29).
What are the key properties of 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide?
7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 151636023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).