1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide

C50H52Cl3N7O7S — CID 89239909

About 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide

1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide (PubChem CID 89239909) has the molecular formula C50H52Cl3N7O7S and a molecular weight of 1001.43 g/mol. Its IUPAC name is 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 89239909
• Molecular Formula: C50H52Cl3N7O7S
• Molecular Weight: 1001.43 g/mol
• Exact Mass: 999.27
• IUPAC Name: 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCCN5CCOCC5)c4c3)cc2C(=O)c2cccc3c2CC(CN)NC3)c(C)c1Cl
• InChI: InChI=1S/C50H52Cl3N7O7S/c1-3-4-17-59(30-32-11-15-42(51)43(52)24-32)50(63)47-46(53)31(2)60(56-47)44-16-13-34(25-41(44)48(61)38-9-5-8-35-29-55-36(28-54)26-39(35)38)49(62)57-68(64,65)37-14-12-33-7-6-10-45(40(33)27-37)67-23-20-58-18-21-66-22-19-58/h5-16,24-25,27,36,55H,3-4,17-23,26,28-30,54H2,1-2H3,(H,57,62)
• InChIKey: HRIKMJFSBMLRBD-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 178.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.43
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide (CID 89239909) is 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide is CCCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCCN5CCOCC5)c4c3)cc2C(=O)c2cccc3c2CC(CN)NC3)c(C)c1Cl.

What is the InChIKey of 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is HRIKMJFSBMLRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52Cl3N7O7S/c1-3-4-17-59(30-32-11-15-42(51)43(52)24-32)50(63)47-46(53)31(2)60(56-47)44-16-13-34(25-41(44)48(61)38-9-5-8-35-29-55-36(28-54)26-39(35)38)49(62)57-68(64,65)37-14-12-33-7-6-10-45(40(33)27-37)67-23-20-58-18-21-66-22-19-58/h5-16,24-25,27,36,55H,3-4,17-23,26,28-30,54H2,1-2H3,(H,57,62).

What are the key properties of 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide?

1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1001.43 g/mol, XLogP of 7.77, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 89239909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).