N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide

C28H29N6O2+ — CID 123480597

About N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide

N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide (PubChem CID 123480597) has the molecular formula C28H29N6O2+ and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide
• PubChem CID: 123480597
• Molecular Formula: C28H29N6O2+
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.23
• IUPAC Name: N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide
• SMILES: CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)C4=NN=C(c5ccc[n+](C)c5)C4)c3)cc2C1
• InChI: InChI=1S/C28H28N6O2/c1-33-11-4-7-22(17-33)25-15-26(32-31-25)28(36)29-16-19-5-3-6-21(13-19)27(35)30-24-9-8-20-10-12-34(2)18-23(20)14-24/h3-9,11,13-14,17H,10,12,15-16,18H2,1-2H3,(H-,29,30,35,36)/p+1
• InChIKey: MKDAOFHENMWPGT-UHFFFAOYSA-O
• XLogP: 2.62
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide?

The IUPAC name of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide (CID 123480597) is N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide?

The canonical SMILES for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)C4=NN=C(c5ccc[n+](C)c5)C4)c3)cc2C1.

What is the InChIKey of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide?

The InChIKey is MKDAOFHENMWPGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N6O2/c1-33-11-4-7-22(17-33)25-15-26(32-31-25)28(36)29-16-19-5-3-6-21(13-19)27(35)30-24-9-8-20-10-12-34(2)18-23(20)14-24/h3-9,11,13-14,17H,10,12,15-16,18H2,1-2H3,(H-,29,30,35,36)/p+1.

What are the key properties of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide?

N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 123480597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).