N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide

C21H22N4O2 — CID 162517614

IUPACN-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2ccc3cnccc3c2)cc1
InChIInChI=1S/C21H22N4O2/c1-2-10-24-25-21(27)16-5-3-15(4-6-16)13-23-20(26)18-7-8-19-14-22-11-9-17(19)12-18/h3-9,11-12,14,24H,2,10,13H2,1H3,(H,23,26)(H,25,27)
InChIKeyMFLQMBSNJUUTEB-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.81
Rot. Bonds7

About N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide

N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide (PubChem CID 162517614) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide
PubChem CID162517614
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2ccc3cnccc3c2)cc1
InChIInChI=1S/C21H22N4O2/c1-2-10-24-25-21(27)16-5-3-15(4-6-16)13-23-20(26)18-7-8-19-14-22-11-9-17(19)12-18/h3-9,11-12,14,24H,2,10,13H2,1H3,(H,23,26)(H,25,27)
InChIKeyMFLQMBSNJUUTEB-UHFFFAOYSA-N
XLogP2.81
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide (CID 162517614) is N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide is CCCNNC(=O)c1ccc(CNC(=O)c2ccc3cnccc3c2)cc1.
What is the InChIKey of N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide?
The InChIKey is MFLQMBSNJUUTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-10-24-25-21(27)16-5-3-15(4-6-16)13-23-20(26)18-7-8-19-14-22-11-9-17(19)12-18/h3-9,11-12,14,24H,2,10,13H2,1H3,(H,23,26)(H,25,27).
What are the key properties of N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide?
N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propylaminocarbamoyl)phenyl]methyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 162517614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).