N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C31H29N7O2 — CID 139370359

IUPACN-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESNCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O
InChIInChI=1S/C31H29N7O2/c32-13-1-2-16-38-30(39)27(25-5-3-7-28-26(25)6-4-14-34-28)17-29(36-38)21-8-10-24(11-9-21)35-31(40)37-19-22-12-15-33-18-23(22)20-37/h3-12,14-15,17-18H,1-2,13,16,19-20,32H2,(H,35,40)
InChIKeyNXSMVWIYYYDCMZ-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.81
Rot. Bonds7

About N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 139370359) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID139370359
Molecular FormulaC31H29N7O2
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC NameN-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESNCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O
InChIInChI=1S/C31H29N7O2/c32-13-1-2-16-38-30(39)27(25-5-3-7-28-26(25)6-4-14-34-28)17-29(36-38)21-8-10-24(11-9-21)35-31(40)37-19-22-12-15-33-18-23(22)20-37/h3-12,14-15,17-18H,1-2,13,16,19-20,32H2,(H,35,40)
InChIKeyNXSMVWIYYYDCMZ-UHFFFAOYSA-N
XLogP4.81
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-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 N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 139370359) is N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is NCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O.
What is the InChIKey of N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is NXSMVWIYYYDCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c32-13-1-2-16-38-30(39)27(25-5-3-7-28-26(25)6-4-14-34-28)17-29(36-38)21-8-10-24(11-9-21)35-31(40)37-19-22-12-15-33-18-23(22)20-37/h3-12,14-15,17-18H,1-2,13,16,19-20,32H2,(H,35,40).
What are the key properties of N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-aminobutyl)-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 139370359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).