1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide

C41H45ClN6O5S — CID 66561714

About 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (PubChem CID 66561714) has the molecular formula C41H45ClN6O5S and a molecular weight of 769.37 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
• PubChem CID: 66561714
• Molecular Formula: C41H45ClN6O5S
• Molecular Weight: 769.37 g/mol
• Exact Mass: 768.29
• IUPAC Name: 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
• InChI: InChI=1S/C41H45ClN6O5S/c1-4-6-20-46(21-7-5-2)41(51)38-37(42)27(3)48(44-38)36-19-17-31(39(49)45-54(52,53)34-18-16-28-12-8-9-14-30(28)23-34)24-35(36)40(50)47-26-32-15-11-10-13-29(32)22-33(47)25-43/h8-19,23-24,33H,4-7,20-22,25-26,43H2,1-3H3,(H,45,49)/t33-/m0/s1
• InChIKey: RDUZUQBPRJAAOZ-XIFFEERXSA-N
• XLogP: 6.67
• TPSA: 147.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.37
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (CID 66561714) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl.

What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

The InChIKey is RDUZUQBPRJAAOZ-XIFFEERXSA-N. The full InChI is InChI=1S/C41H45ClN6O5S/c1-4-6-20-46(21-7-5-2)41(51)38-37(42)27(3)48(44-38)36-19-17-31(39(49)45-54(52,53)34-18-16-28-12-8-9-14-30(28)23-34)24-35(36)40(50)47-26-32-15-11-10-13-29(32)22-33(47)25-43/h8-19,23-24,33H,4-7,20-22,25-26,43H2,1-3H3,(H,45,49)/t33-/m0/s1.

What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide has a molecular weight of 769.37 g/mol, XLogP of 6.67, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 66561714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).