N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide

C80H94N8O10 — CID 159198474

About N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159198474) has the molecular formula C80H94N8O10 and a molecular weight of 1327.68 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 159198474
• Molecular Formula: C80H94N8O10
• Molecular Weight: 1327.68 g/mol
• Exact Mass: 1326.71
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc4cc(OC)ccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C41H46N4O4.C39H48N4O6/c1-5-7-19-43(20-8-6-2)41(48)38-21-28(3)45(42-38)39-18-16-33(30-13-14-32-24-36(49-4)17-15-31(32)22-30)25-37(39)40(47)44-26-34-12-10-9-11-29(34)23-35(44)27-46;1-7-9-17-41(18-10-8-2)39(46)33-19-26(3)43(40-33)34-16-15-28(30-22-35(47-4)37(49-6)36(23-30)48-5)21-32(34)38(45)42-24-29-14-12-11-13-27(29)20-31(42)25-44/h9-18,21-22,24-25,35,46H,5-8,19-20,23,26-27H2,1-4H3;11-16,19,21-23,31,44H,7-10,17-18,20,24-25H2,1-6H3/t35-;31-/m00/s1
• InChIKey: KOYYOOJIOKBIKY-DFYQIAQQSA-N
• XLogP: 14.09
• TPSA: 194.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.68
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 159198474) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc4cc(OC)ccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is KOYYOOJIOKBIKY-DFYQIAQQSA-N. The full InChI is InChI=1S/C41H46N4O4.C39H48N4O6/c1-5-7-19-43(20-8-6-2)41(48)38-21-28(3)45(42-38)39-18-16-33(30-13-14-32-24-36(49-4)17-15-31(32)22-30)25-37(39)40(47)44-26-34-12-10-9-11-29(34)23-35(44)27-46;1-7-9-17-41(18-10-8-2)39(46)33-19-26(3)43(40-33)34-16-15-28(30-22-35(47-4)37(49-6)36(23-30)48-5)21-32(34)38(45)42-24-29-14-12-11-13-27(29)20-31(42)25-44/h9-18,21-22,24-25,35,46H,5-8,19-20,23,26-27H2,1-4H3;11-16,19,21-23,31,44H,7-10,17-18,20,24-25H2,1-6H3/t35-;31-/m00/s1.

What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1327.68 g/mol, XLogP of 14.09, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159198474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).