N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C79H88N12O10 — CID 158714994

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158714994) has the molecular formula C79H88N12O10 and a molecular weight of 1365.65 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 158714994
• Molecular Formula: C79H88N12O10
• Molecular Weight: 1365.65 g/mol
• Exact Mass: 1364.67
• IUPAC Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(=O)c4cc(C)ccc4o3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4ccccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C41H45N5O6.C38H43N7O4/c1-5-7-17-44(18-8-6-2)41(51)34-20-27(4)46(43-34)35-15-14-30(42-39(49)38-23-36(48)33-19-26(3)13-16-37(33)52-38)22-32(35)40(50)45-24-29-12-10-9-11-28(29)21-31(45)25-47;1-4-6-17-42(18-7-5-2)38(49)32-20-26(3)45(41-32)34-16-15-29(39-36(47)33-24-43-19-11-10-14-35(43)40-33)22-31(34)37(48)44-23-28-13-9-8-12-27(28)21-30(44)25-46/h9-16,19-20,22-23,31,47H,5-8,17-18,21,24-25H2,1-4H3,(H,42,49);8-16,19-20,22,24,30,46H,4-7,17-18,21,23,25H2,1-3H3,(H,39,47)/t31-;30-/m00/s1
• InChIKey: IJEVWXAJFONKKR-XQDMYZMGSA-N
• XLogP: 12.13
• TPSA: 263.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.65
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 158714994) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(=O)c4cc(C)ccc4o3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4ccccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is IJEVWXAJFONKKR-XQDMYZMGSA-N. The full InChI is InChI=1S/C41H45N5O6.C38H43N7O4/c1-5-7-17-44(18-8-6-2)41(51)34-20-27(4)46(43-34)35-15-14-30(42-39(49)38-23-36(48)33-19-26(3)13-16-37(33)52-38)22-32(35)40(50)45-24-29-12-10-9-11-28(29)21-31(45)25-47;1-4-6-17-42(18-7-5-2)38(49)32-20-26(3)45(41-32)34-16-15-29(39-36(47)33-24-43-19-11-10-14-35(43)40-33)22-31(34)37(48)44-23-28-13-9-8-12-27(28)21-30(44)25-46/h9-16,19-20,22-23,31,47H,5-8,17-18,21,24-25H2,1-4H3,(H,42,49);8-16,19-20,22,24,30,46H,4-7,17-18,21,23,25H2,1-3H3,(H,39,47)/t31-;30-/m00/s1.

What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1365.65 g/mol, XLogP of 12.13, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158714994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).