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

C38H46N6O5S — CID 123941980

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

1-[4-[(5-aminosulfanyl-2-methoxybenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 123941980) has the molecular formula C38H46N6O5S and a molecular weight of 698.89 g/mol. Its IUPAC name is 1-[4-[(5-aminosulfanyl-2-methoxybenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(5-aminosulfanyl-2-methoxybenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 123941980
• Molecular Formula: C38H46N6O5S
• Molecular Weight: 698.89 g/mol
• Exact Mass: 698.33
• IUPAC Name: 1-[4-[(5-aminosulfanyl-2-methoxybenzoyl)amino]-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(NC(=O)c3cc(SN)ccc3OC)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C38H46N6O5S/c1-5-7-17-42(18-8-6-2)38(48)33-19-25(3)44(41-33)34-15-13-28(40-36(46)32-22-30(50-39)14-16-35(32)49-4)21-31(34)37(47)43-23-27-12-10-9-11-26(27)20-29(43)24-45/h9-16,19,21-22,29,45H,5-8,17-18,20,23-24,39H2,1-4H3,(H,40,46)
• InChIKey: BDZADUGONUZISX-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 143.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.89
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(5-aminosulfanyl-2-methoxybenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 123941980) is 1-[4-[(5-aminosulfanyl-2-methoxybenzoyl)amino]-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-[(5-aminosulfanyl-2-methoxybenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-[(5-aminosulfanyl-2-methoxybenzoyl)amino]-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(NC(=O)c3cc(SN)ccc3OC)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is BDZADUGONUZISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O5S/c1-5-7-17-42(18-8-6-2)38(48)33-19-25(3)44(41-33)34-15-13-28(40-36(46)32-22-30(50-39)14-16-35(32)49-4)21-31(34)37(47)43-23-27-12-10-9-11-26(27)20-29(43)24-45/h9-16,19,21-22,29,45H,5-8,17-18,20,23-24,39H2,1-4H3,(H,40,46).

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

1-[4-[(5-aminosulfanyl-2-methoxybenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 698.89 g/mol, XLogP of 6.01, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-aminosulfanyl-2-methoxybenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123941980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).