N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C38H44ClN5O4S — CID 123350332

About N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123350332) has the molecular formula C38H44ClN5O4S and a molecular weight of 702.32 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123350332
• Molecular Formula: C38H44ClN5O4S
• Molecular Weight: 702.32 g/mol
• Exact Mass: 701.28
• IUPAC Name: N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(SC)ccc3Cl)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C38H44ClN5O4S/c1-5-7-17-42(18-8-6-2)38(48)34-19-25(3)44(41-34)35-16-13-28(40-36(46)31-22-30(49-4)14-15-33(31)39)21-32(35)37(47)43-23-27-12-10-9-11-26(27)20-29(43)24-45/h9-16,19,21-22,29,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)
• InChIKey: JSQXRZPTFBDSAI-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.32
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123350332) is N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(SC)ccc3Cl)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is JSQXRZPTFBDSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN5O4S/c1-5-7-17-42(18-8-6-2)38(48)34-19-25(3)44(41-34)35-16-13-28(40-36(46)31-22-30(49-4)14-15-33(31)39)21-32(35)37(47)43-23-27-12-10-9-11-26(27)20-29(43)24-45/h9-16,19,21-22,29,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46).

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

N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 702.32 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123350332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).