N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide

C30H28N6O3 — CID 23736368

IUPACN-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide
SMILESCc1cccc(C)c1Nc1c(-c2ccc([N+](=O)[O-])cc2)nc2cc(C(=O)NCc3cccc(CN)c3)ccn12
InChIInChI=1S/C30H28N6O3/c1-19-5-3-6-20(2)27(19)34-29-28(23-9-11-25(12-10-23)36(38)39)33-26-16-24(13-14-35(26)29)30(37)32-18-22-8-4-7-21(15-22)17-31/h3-16,34H,17-18,31H2,1-2H3,(H,32,37)
InChIKeyIWDFIJUPYXKYIC-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.66
Rot. Bonds8

About N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide (PubChem CID 23736368) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide
PubChem CID23736368
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide
SMILESCc1cccc(C)c1Nc1c(-c2ccc([N+](=O)[O-])cc2)nc2cc(C(=O)NCc3cccc(CN)c3)ccn12
InChIInChI=1S/C30H28N6O3/c1-19-5-3-6-20(2)27(19)34-29-28(23-9-11-25(12-10-23)36(38)39)33-26-16-24(13-14-35(26)29)30(37)32-18-22-8-4-7-21(15-22)17-31/h3-16,34H,17-18,31H2,1-2H3,(H,32,37)
InChIKeyIWDFIJUPYXKYIC-UHFFFAOYSA-N
XLogP5.66
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-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-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide (CID 23736368) is N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide is Cc1cccc(C)c1Nc1c(-c2ccc([N+](=O)[O-])cc2)nc2cc(C(=O)NCc3cccc(CN)c3)ccn12.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide?
The InChIKey is IWDFIJUPYXKYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-19-5-3-6-20(2)27(19)34-29-28(23-9-11-25(12-10-23)36(38)39)33-26-16-24(13-14-35(26)29)30(37)32-18-22-8-4-7-21(15-22)17-31/h3-16,34H,17-18,31H2,1-2H3,(H,32,37).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxamide is sourced from PubChem (CID 23736368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).