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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

C75H89ClN8O8 — CID 158410223

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158410223) has the molecular formula C75H89ClN8O8 and a molecular weight of 1266.04 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 158410223
• Molecular Formula: C75H89ClN8O8
• Molecular Weight: 1266.04 g/mol
• Exact Mass: 1264.65
• 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C38H46N4O4.C37H43ClN4O4/c1-6-8-18-40(19-9-7-2)38(45)34-21-27(4)42(39-34)35-16-14-30(29-15-17-36(46-5)26(3)20-29)23-33(35)37(44)41-24-31-13-11-10-12-28(31)22-32(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/h10-17,20-21,23,32,43H,6-9,18-19,22,24-25H2,1-5H3;9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t32-;30-/m00/s1
• InChIKey: GZFGBKUJOYNORL-RNICEDRWSA-N
• XLogP: 13.88
• TPSA: 175.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.04
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 158410223) 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(Cl)c3)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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is GZFGBKUJOYNORL-RNICEDRWSA-N. The full InChI is InChI=1S/C38H46N4O4.C37H43ClN4O4/c1-6-8-18-40(19-9-7-2)38(45)34-21-27(4)42(39-34)35-16-14-30(29-15-17-36(46-5)26(3)20-29)23-33(35)37(44)41-24-31-13-11-10-12-28(31)22-32(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/h10-17,20-21,23,32,43H,6-9,18-19,22,24-25H2,1-5H3;9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t32-;30-/m00/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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1266.04 g/mol, XLogP of 13.88, 24 rotatable bonds, 2 hydrogen bond donors, and 12 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158410223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).