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

C36H43Br2N5O3Si — CID 137330390

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

N,N-dibutyl-1-[4-[(3,4-dibromophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 137330390) has the molecular formula C36H43Br2N5O3Si and a molecular weight of 781.67 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(3,4-dibromophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(3,4-dibromophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 137330390
• Molecular Formula: C36H43Br2N5O3Si
• Molecular Weight: 781.67 g/mol
• Exact Mass: 779.15
• IUPAC Name: N,N-dibutyl-1-[4-[(3,4-dibromophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[SiH2]c3ccc(Br)c(Br)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C36H43Br2N5O3Si/c1-4-6-16-41(17-7-5-2)36(46)33-18-24(3)43(39-33)34-15-12-27(40-47-29-13-14-31(37)32(38)21-29)20-30(34)35(45)42-22-26-11-9-8-10-25(26)19-28(42)23-44/h8-15,18,20-21,28,40,44H,4-7,16-17,19,22-23,47H2,1-3H3
• InChIKey: RUXHRWAIOBZZDR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.67
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[4-[(3,4-dibromophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 137330390) is N,N-dibutyl-1-[4-[(3,4-dibromophenyl)silylamino]-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-[(3,4-dibromophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[(3,4-dibromophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[SiH2]c3ccc(Br)c(Br)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is RUXHRWAIOBZZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43Br2N5O3Si/c1-4-6-16-41(17-7-5-2)36(46)33-18-24(3)43(39-33)34-15-12-27(40-47-29-13-14-31(37)32(38)21-29)20-30(34)35(45)42-22-26-11-9-8-10-25(26)19-28(42)23-44/h8-15,18,20-21,28,40,44H,4-7,16-17,19,22-23,47H2,1-3H3.

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

N,N-dibutyl-1-[4-[(3,4-dibromophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 781.67 g/mol, XLogP of 6.13, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[(3,4-dibromophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137330390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).