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

C120H142N16O13 — CID 158122268

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158122268) has the molecular formula C120H142N16O13 and a molecular weight of 2016.55 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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 158122268
• Molecular Formula: C120H142N16O13
• Molecular Weight: 2016.55 g/mol
• Exact Mass: 2015.09
• IUPAC Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3=CC(c4ccccc4)NC(=O)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@@H](C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@H](C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C42H48N6O5.2C39H47N5O4/c1-4-6-19-46(20-7-5-2)42(53)37-21-28(3)48(45-37)38-18-17-33(43-40(51)32-23-36(44-39(50)24-32)29-13-9-8-10-14-29)25-35(38)41(52)47-26-31-16-12-11-15-30(31)22-34(47)27-49;2*1-5-7-20-42(21-8-6-2)39(48)35-22-27(3)44(41-35)36-19-18-32(40-37(46)28(4)29-14-10-9-11-15-29)24-34(36)38(47)43-25-31-17-13-12-16-30(31)23-33(43)26-45/h8-18,21,23,25,34,36,49H,4-7,19-20,22,24,26-27H2,1-3H3,(H,43,51)(H,44,50);2*9-19,22,24,28,33,45H,5-8,20-21,23,25-26H2,1-4H3,(H,40,46)/t34-,36?;28-,33+;28-,33-/m010/s1
• InChIKey: FRTBILXSDVZTRB-CNEBJGKESA-N
• XLogP: 18.96
• TPSA: 352.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2016.55
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 158122268) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3=CC(c4ccccc4)NC(=O)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@@H](C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@H](C)c3ccccc3)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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is FRTBILXSDVZTRB-CNEBJGKESA-N. The full InChI is InChI=1S/C42H48N6O5.2C39H47N5O4/c1-4-6-19-46(20-7-5-2)42(53)37-21-28(3)48(45-37)38-18-17-33(43-40(51)32-23-36(44-39(50)24-32)29-13-9-8-10-14-29)25-35(38)41(52)47-26-31-16-12-11-15-30(31)22-34(47)27-49;2*1-5-7-20-42(21-8-6-2)39(48)35-22-27(3)44(41-35)36-19-18-32(40-37(46)28(4)29-14-10-9-11-15-29)24-34(36)38(47)43-25-31-17-13-12-16-30(31)23-33(43)26-45/h8-18,21,23,25,34,36,49H,4-7,19-20,22,24,26-27H2,1-3H3,(H,43,51)(H,44,50);2*9-19,22,24,28,33,45H,5-8,20-21,23,25-26H2,1-4H3,(H,40,46)/t34-,36?;28-,33+;28-,33-/m010/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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2016.55 g/mol, XLogP of 18.96, 39 rotatable bonds, 7 hydrogen bond donors, and 19 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]-6-oxo-2-phenyl-2,5-dihydro-1H-pyridine-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2S)-2-phenylpropanoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158122268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).