N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide

C32H32N6O2 — CID 171089908

About N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 171089908) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 171089908
• Molecular Formula: C32H32N6O2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.26
• IUPAC Name: N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide
• SMILES: Cc1cc2c(N)nccc2c(C)c1CNC(=O)c1cnn(Cc2ccc(CC(=O)NCc3ccccc3)cc2)c1
• InChI: InChI=1S/C32H32N6O2/c1-21-14-28-27(12-13-34-31(28)33)22(2)29(21)18-36-32(40)26-17-37-38(20-26)19-25-10-8-23(9-11-25)15-30(39)35-16-24-6-4-3-5-7-24/h3-14,17,20H,15-16,18-19H2,1-2H3,(H2,33,34)(H,35,39)(H,36,40)
• InChIKey: DSXRRFFTJCGBEA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide (CID 171089908) is N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cc2c(N)nccc2c(C)c1CNC(=O)c1cnn(Cc2ccc(CC(=O)NCc3ccccc3)cc2)c1.

What is the InChIKey of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is DSXRRFFTJCGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-21-14-28-27(12-13-34-31(28)33)22(2)29(21)18-36-32(40)26-17-37-38(20-26)19-25-10-8-23(9-11-25)15-30(39)35-16-24-6-4-3-5-7-24/h3-14,17,20H,15-16,18-19H2,1-2H3,(H2,33,34)(H,35,39)(H,36,40).

What are the key properties of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide?

N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 171089908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).