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

C43H49N5O4S — CID 123771101

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfanylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123771101) has the molecular formula C43H49N5O4S and a molecular weight of 731.96 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfanylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfanylamino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123771101
• Molecular Formula: C43H49N5O4S
• Molecular Weight: 731.96 g/mol
• Exact Mass: 731.35
• IUPAC Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfanylamino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NSc3cccc(Oc4ccc(C)cc4)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C43H49N5O4S/c1-5-7-22-46(23-8-6-2)43(51)40-24-31(4)48(44-40)41-21-18-34(45-53-38-15-11-14-37(27-38)52-36-19-16-30(3)17-20-36)26-39(41)42(50)47-28-33-13-10-9-12-32(33)25-35(47)29-49/h9-21,24,26-27,35,45,49H,5-8,22-23,25,28-29H2,1-4H3
• InChIKey: VJSATCPSRFORRO-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.96
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfanylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 123771101) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfanylamino]phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfanylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NSc3cccc(Oc4ccc(C)cc4)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is VJSATCPSRFORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N5O4S/c1-5-7-22-46(23-8-6-2)43(51)40-24-31(4)48(44-40)41-21-18-34(45-53-38-15-11-14-37(27-38)52-36-19-16-30(3)17-20-36)26-39(41)42(50)47-28-33-13-10-9-12-32(33)25-35(47)29-49/h9-21,24,26-27,35,45,49H,5-8,22-23,25,28-29H2,1-4H3.

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfanylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 731.96 g/mol, XLogP of 9.00, 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-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfanylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123771101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).