1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

C38H47ClN6O4Si — CID 137330936

About 1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 137330936) has the molecular formula C38H47ClN6O4Si and a molecular weight of 715.37 g/mol. Its IUPAC name is 1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 137330936
• Molecular Formula: C38H47ClN6O4Si
• Molecular Weight: 715.37 g/mol
• Exact Mass: 714.31
• IUPAC Name: 1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[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(N[SiH2]c3ccc(NC(C)=O)c(Cl)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C38H47ClN6O4Si/c1-5-7-17-43(18-8-6-2)38(49)35-19-25(3)45(41-35)36-16-13-29(42-50-31-14-15-34(33(39)22-31)40-26(4)47)21-32(36)37(48)44-23-28-12-10-9-11-27(28)20-30(44)24-46/h9-16,19,21-22,30,42,46H,5-8,17-18,20,23-24,50H2,1-4H3,(H,40,47)
• InChIKey: PWTAZPGWEVOALA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.37
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 137330936) is 1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[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-[(4-acetamido-3-chlorophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[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(N[SiH2]c3ccc(NC(C)=O)c(Cl)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is PWTAZPGWEVOALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN6O4Si/c1-5-7-17-43(18-8-6-2)38(49)35-19-25(3)45(41-35)36-16-13-29(42-50-31-14-15-34(33(39)22-31)40-26(4)47)21-32(36)37(48)44-23-28-12-10-9-11-27(28)20-30(44)24-46/h9-16,19,21-22,30,42,46H,5-8,17-18,20,23-24,50H2,1-4H3,(H,40,47).

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

1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 715.37 g/mol, XLogP of 5.22, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137330936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).