1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

C42H48N6O3 — CID 78132573

About 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 78132573) has the molecular formula C42H48N6O3 and a molecular weight of 684.89 g/mol. Its IUPAC name is 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 78132573
• Molecular Formula: C42H48N6O3
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.38
• IUPAC Name: 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CN)n1
• InChI: InChI=1S/C42H48N6O3/c1-4-6-20-46(21-7-5-2)42(51)38-22-29(3)48(45-38)39-19-18-35(44-40(49)24-30-16-17-31-12-8-9-13-32(31)23-30)26-37(39)41(50)47-28-34-15-11-10-14-33(34)25-36(47)27-43/h8-19,22-23,26,36H,4-7,20-21,24-25,27-28,43H2,1-3H3,(H,44,49)
• InChIKey: PJHHYTPVQQUSAA-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 113.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.89
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 78132573) is 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CN)n1.

What is the InChIKey of 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The InChIKey is PJHHYTPVQQUSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O3/c1-4-6-20-46(21-7-5-2)42(51)38-22-29(3)48(45-38)39-19-18-35(44-40(49)24-30-16-17-31-12-8-9-13-32(31)23-30)26-37(39)41(50)47-28-34-15-11-10-14-33(34)25-36(47)27-43/h8-19,22-23,26,36H,4-7,20-21,24-25,27-28,43H2,1-3H3,(H,44,49).

What are the key properties of 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 684.89 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).