N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide

C114H132ClN13O12 — CID 159018206

About N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159018206) has the molecular formula C114H132ClN13O12 and a molecular weight of 1911.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 159018206
• Molecular Formula: C114H132ClN13O12
• Molecular Weight: 1911.84 g/mol
• Exact Mass: 1909.98
• IUPAC Name: N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc4cnccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C39H43N5O3.C38H46N4O5.C37H43ClN4O4/c1-4-6-19-42(20-7-5-2)39(47)36-21-27(3)44(41-36)37-16-15-29(33-14-10-13-30-24-40-18-17-34(30)33)23-35(37)38(46)43-25-31-12-9-8-11-28(31)22-32(43)26-45;1-6-8-18-40(19-9-7-2)38(45)33-20-26(3)42(39-33)34-16-14-28(29-15-17-35(46-4)36(23-29)47-5)22-32(34)37(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43;1-5-7-17-40(18-8-6-2)37(45)33-19-25(3)42(39-33)34-15-13-27(28-14-16-35(46-4)32(38)22-28)21-31(34)36(44)41-23-29-12-10-9-11-26(29)20-30(41)24-43/h8-18,21,23-24,32,45H,4-7,19-20,22,25-26H2,1-3H3;10-17,20,22-23,31,43H,6-9,18-19,21,24-25H2,1-5H3;9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t32-;31-;30-/m000/s1
• InChIKey: JTIVAPKJTNNOQS-SQGSNWOMSA-N
• XLogP: 20.58
• TPSA: 276.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1911.84
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide (CID 159018206) is N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc4cnccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is JTIVAPKJTNNOQS-SQGSNWOMSA-N. The full InChI is InChI=1S/C39H43N5O3.C38H46N4O5.C37H43ClN4O4/c1-4-6-19-42(20-7-5-2)39(47)36-21-27(3)44(41-36)37-16-15-29(33-14-10-13-30-24-40-18-17-34(30)33)23-35(37)38(46)43-25-31-12-9-8-11-28(31)22-32(43)26-45;1-6-8-18-40(19-9-7-2)38(45)33-20-26(3)42(39-33)34-16-14-28(29-15-17-35(46-4)36(23-29)47-5)22-32(34)37(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43;1-5-7-17-40(18-8-6-2)37(45)33-19-25(3)42(39-33)34-15-13-27(28-14-16-35(46-4)32(38)22-28)21-31(34)36(44)41-23-29-12-10-9-11-26(29)20-30(41)24-43/h8-18,21,23-24,32,45H,4-7,19-20,22,25-26H2,1-3H3;10-17,20,22-23,31,43H,6-9,18-19,21,24-25H2,1-5H3;9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t32-;31-;30-/m000/s1.

What are the key properties of N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1911.84 g/mol, XLogP of 20.58, 36 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-isoquinolin-5-ylphenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159018206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).