3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide

C28H35N7O3 — CID 159308984

IUPAC3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNc2c(OC)c(C3CN(C(=O)N(C)C)CCC3C)nn2C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H35N7O3/c1-18-14-15-34(28(37)33(2)3)17-22(18)23-24(38-4)26(31-16-19-10-12-20(13-11-19)25(29)30)35(32-23)27(36)21-8-6-5-7-9-21/h5-13,18,22,31H,14-17H2,1-4H3,(H3,29,30)
InChIKeyLCHGDYYBPHXRML-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.58
Rot. Bonds7

About 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide

3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide (PubChem CID 159308984) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide
PubChem CID159308984
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNc2c(OC)c(C3CN(C(=O)N(C)C)CCC3C)nn2C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H35N7O3/c1-18-14-15-34(28(37)33(2)3)17-22(18)23-24(38-4)26(31-16-19-10-12-20(13-11-19)25(29)30)35(32-23)27(36)21-8-6-5-7-9-21/h5-13,18,22,31H,14-17H2,1-4H3,(H3,29,30)
InChIKeyLCHGDYYBPHXRML-UHFFFAOYSA-N
XLogP3.58
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-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 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide?
The IUPAC name of 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide (CID 159308984) is 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide?
The canonical SMILES for 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide is [H]/N=C(\N)c1ccc(CNc2c(OC)c(C3CN(C(=O)N(C)C)CCC3C)nn2C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide?
The InChIKey is LCHGDYYBPHXRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-18-14-15-34(28(37)33(2)3)17-22(18)23-24(38-4)26(31-16-19-10-12-20(13-11-19)25(29)30)35(32-23)27(36)21-8-6-5-7-9-21/h5-13,18,22,31H,14-17H2,1-4H3,(H3,29,30).
What are the key properties of 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide?
3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide is sourced from PubChem (CID 159308984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).