N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide

C38H44N8O4 — CID 78133076

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 78133076) has the molecular formula C38H44N8O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide
• PubChem CID: 78133076
• Molecular Formula: C38H44N8O4
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.35
• IUPAC Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3nn(C)c4ncccc34)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C38H44N8O4/c1-5-7-18-44(19-8-6-2)38(50)32-20-25(3)46(41-32)33-16-15-28(40-36(48)34-30-14-11-17-39-35(30)43(4)42-34)22-31(33)37(49)45-23-27-13-10-9-12-26(27)21-29(45)24-47/h9-17,20,22,29,47H,5-8,18-19,21,23-24H2,1-4H3,(H,40,48)
• InChIKey: LOUGXLIUVAVJHC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 138.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide?

The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide (CID 78133076) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3nn(C)c4ncccc34)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide?

The InChIKey is LOUGXLIUVAVJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N8O4/c1-5-7-18-44(19-8-6-2)38(50)32-20-25(3)46(41-32)33-16-15-28(40-36(48)34-30-14-11-17-39-35(30)43(4)42-34)22-31(33)37(49)45-23-27-13-10-9-12-26(27)21-29(45)24-47/h9-17,20,22,29,47H,5-8,18-19,21,23-24H2,1-4H3,(H,40,48).

What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide?

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 676.82 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 78133076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).