N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide

C40H41ClIN5O5S — CID 70685854

About N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 70685854) has the molecular formula C40H41ClIN5O5S and a molecular weight of 866.22 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 70685854
• Molecular Formula: C40H41ClIN5O5S
• Molecular Weight: 866.22 g/mol
• Exact Mass: 865.16
• IUPAC Name: N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(I)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
• InChI: InChI=1S/C40H41ClIN5O5S/c1-4-6-20-45(21-7-5-2)40(50)37-36(41)26(3)47(43-37)35-18-16-29(23-33(35)39(49)46-22-19-27-11-8-9-12-30(27)25-46)38(48)44-53(51,52)31-17-15-28-13-10-14-34(42)32(28)24-31/h8-18,23-24H,4-7,19-22,25H2,1-3H3,(H,44,48)
• InChIKey: ZCJXKCAZRTUQTM-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 121.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.22
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 70685854) is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(I)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.

What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is ZCJXKCAZRTUQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClIN5O5S/c1-4-6-20-45(21-7-5-2)40(50)37-36(41)26(3)47(43-37)35-18-16-29(23-33(35)39(49)46-22-19-27-11-8-9-12-30(27)25-46)38(48)44-53(51,52)31-17-15-28-13-10-14-34(42)32(28)24-31/h8-18,23-24H,4-7,19-22,25H2,1-3H3,(H,44,48).

What are the key properties of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 866.22 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 70685854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).