1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

C44H50N6O4 — CID 71616453

About 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 71616453) has the molecular formula C44H50N6O4 and a molecular weight of 726.92 g/mol. Its IUPAC name is 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 71616453
• Molecular Formula: C44H50N6O4
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.39
• IUPAC Name: 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3Cc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C44H50N6O4/c1-4-6-23-48(24-7-5-2)43(53)40-25-31(3)50(47-40)41-22-21-36(28-38(41)42(52)49-29-35-19-12-11-17-33(35)27-37(49)30-51)45-44(54)46-39-20-14-13-18-34(39)26-32-15-9-8-10-16-32/h8-22,25,28,37,51H,4-7,23-24,26-27,29-30H2,1-3H3,(H2,45,46,54)/t37-/m0/s1
• InChIKey: SVRPVMNLJNFLDV-QNGWXLTQSA-N
• XLogP: 8.02
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 71616453) is 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3Cc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The InChIKey is SVRPVMNLJNFLDV-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H50N6O4/c1-4-6-23-48(24-7-5-2)43(53)40-25-31(3)50(47-40)41-22-21-36(28-38(41)42(52)49-29-35-19-12-11-17-33(35)27-37(49)30-51)45-44(54)46-39-20-14-13-18-34(39)26-32-15-9-8-10-16-32/h8-22,25,28,37,51H,4-7,23-24,26-27,29-30H2,1-3H3,(H2,45,46,54)/t37-/m0/s1.

What are the key properties of 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 726.92 g/mol, XLogP of 8.02, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71616453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).