[3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate

C37H45N7O4 — CID 143117235

IUPAC[3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate
SMILES[H]/N=C/c1cc(CC(OC(=O)N2CCC(n3cc(C4=CC=CC(C)C4)[nH]c3=O)CC2)C(=O)N2CCC(c3ccccn3)CC2)cc(C)c1N
InChIInChI=1S/C37H45N7O4/c1-24-6-5-7-28(18-24)32-23-44(36(46)41-32)30-11-16-43(17-12-30)37(47)48-33(21-26-19-25(2)34(39)29(20-26)22-38)35(45)42-14-9-27(10-15-42)31-8-3-4-13-40-31/h3-8,13,19-20,22-24,27,30,33,38H,9-12,14-18,21,39H2,1-2H3,(H,41,46)/b38-22+
InChIKeyOKKFMWCSBUHFSX-NNLKUIAGSA-N
MW651.81 g/mol
LogP5.23
Rot. Bonds8

About [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate

[3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate (PubChem CID 143117235) has the molecular formula C37H45N7O4 and a molecular weight of 651.81 g/mol. Its IUPAC name is [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate
PubChem CID143117235
Molecular FormulaC37H45N7O4
Molecular Weight651.81 g/mol
Exact Mass651.35
IUPAC Name[3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate
SMILES[H]/N=C/c1cc(CC(OC(=O)N2CCC(n3cc(C4=CC=CC(C)C4)[nH]c3=O)CC2)C(=O)N2CCC(c3ccccn3)CC2)cc(C)c1N
InChIInChI=1S/C37H45N7O4/c1-24-6-5-7-28(18-24)32-23-44(36(46)41-32)30-11-16-43(17-12-30)37(47)48-33(21-26-19-25(2)34(39)29(20-26)22-38)35(45)42-14-9-27(10-15-42)31-8-3-4-13-40-31/h3-8,13,19-20,22-24,27,30,33,38H,9-12,14-18,21,39H2,1-2H3,(H,41,46)/b38-22+
InChIKeyOKKFMWCSBUHFSX-NNLKUIAGSA-N
XLogP5.23
TPSA150.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate 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 [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate (CID 143117235) is [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate is [H]/N=C/c1cc(CC(OC(=O)N2CCC(n3cc(C4=CC=CC(C)C4)[nH]c3=O)CC2)C(=O)N2CCC(c3ccccn3)CC2)cc(C)c1N.
What is the InChIKey of [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate?
The InChIKey is OKKFMWCSBUHFSX-NNLKUIAGSA-N. The full InChI is InChI=1S/C37H45N7O4/c1-24-6-5-7-28(18-24)32-23-44(36(46)41-32)30-11-16-43(17-12-30)37(47)48-33(21-26-19-25(2)34(39)29(20-26)22-38)35(45)42-14-9-27(10-15-42)31-8-3-4-13-40-31/h3-8,13,19-20,22-24,27,30,33,38H,9-12,14-18,21,39H2,1-2H3,(H,41,46)/b38-22+.
What are the key properties of [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate?
[3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate has a molecular weight of 651.81 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-3-methanimidoyl-5-methylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-[5-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143117235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).