N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C₄₂H₅₀N₆O₆ — CID 71612587

About N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71612587) has the molecular formula C₄₂H₅₀N₆O₆ and a molecular weight of 734.90 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71612587
• Molecular Formula: C₄₂H₅₀N₆O₆
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.38
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccc(N4CCCC4=O)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C42H50N6O6/c1-4-6-20-45(21-7-5-2)42(53)37-23-29(3)48(44-37)38-19-14-32(25-36(38)41(52)47-26-31-12-9-8-11-30(31)24-34(47)27-49)43-39(50)28-54-35-17-15-33(16-18-35)46-22-10-13-40(46)51/h8-9,11-12,14-19,23,25,34,49H,4-7,10,13,20-22,24,26-28H2,1-3H3,(H,43,50)/t34-/m0/s1
• InChIKey: BDWHBEVVTSAWFU-UMSFTDKQSA-N
• XLogP: 5.93
• TPSA: 137.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.90
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71612587) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccc(N4CCCC4=O)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

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

The InChIKey is BDWHBEVVTSAWFU-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H50N6O6/c1-4-6-20-45(21-7-5-2)42(53)37-23-29(3)48(44-37)38-19-14-32(25-36(38)41(52)47-26-31-12-9-8-11-30(31)24-34(47)27-49)43-39(50)28-54-35-17-15-33(16-18-35)46-22-10-13-40(46)51/h8-9,11-12,14-19,23,25,34,49H,4-7,10,13,20-22,24,26-28H2,1-3H3,(H,43,50)/t34-/m0/s1.

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 734.90 g/mol, XLogP of 5.93, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71612587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71612587 — identifiers, structure, computed properties (public domain)

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