6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C118H135ClN18O14 — CID 157072858

About 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 157072858) has the molecular formula C118H135ClN18O14 and a molecular weight of 2064.94 g/mol. Its IUPAC name is 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 157072858
• Molecular Formula: C118H135ClN18O14
• Molecular Weight: 2064.94 g/mol
• Exact Mass: 2063.01
• IUPAC Name: 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CCO)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(Cl)ccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ncoc3-c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C40H44N6O5.C40H49N5O5.C38H42ClN7O4/c1-4-6-19-44(20-7-5-2)40(50)34-21-27(3)46(43-34)35-18-17-31(42-38(48)36-37(51-26-41-36)28-13-9-8-10-14-28)23-33(35)39(49)45-24-30-16-12-11-15-29(30)22-32(45)25-47;1-4-6-20-43(21-7-5-2)40(50)36-23-28(3)45(42-36)37-18-17-32(41-38(48)34(19-22-46)29-13-9-8-10-14-29)25-35(37)39(49)44-26-31-16-12-11-15-30(31)24-33(44)27-47;1-4-6-16-43(17-7-5-2)38(50)32-18-25(3)46(42-32)34-14-13-29(40-36(48)33-23-44-22-28(39)12-15-35(44)41-33)20-31(34)37(49)45-21-27-11-9-8-10-26(27)19-30(45)24-47/h8-18,21,23,26,32,47H,4-7,19-20,22,24-25H2,1-3H3,(H,42,48);8-18,23,25,33-34,46-47H,4-7,19-22,24,26-27H2,1-3H3,(H,41,48);8-15,18,20,22-23,30,47H,4-7,16-17,19,21,24H2,1-3H3,(H,40,48)/t32-;33-,34?;30-/m000/s1
• InChIKey: ACQDZZYXJMNZRB-KCWQGDGYSA-N
• XLogP: 18.91
• TPSA: 386.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2064.94
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 157072858) is 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CCO)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(Cl)ccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ncoc3-c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is ACQDZZYXJMNZRB-KCWQGDGYSA-N. The full InChI is InChI=1S/C40H44N6O5.C40H49N5O5.C38H42ClN7O4/c1-4-6-19-44(20-7-5-2)40(50)34-21-27(3)46(43-34)35-18-17-31(42-38(48)36-37(51-26-41-36)28-13-9-8-10-14-28)23-33(35)39(49)45-24-30-16-12-11-15-29(30)22-32(45)25-47;1-4-6-20-43(21-7-5-2)40(50)36-23-28(3)45(42-36)37-18-17-32(41-38(48)34(19-22-46)29-13-9-8-10-14-29)25-35(37)39(49)44-26-31-16-12-11-15-30(31)24-33(44)27-47;1-4-6-16-43(17-7-5-2)38(50)32-18-25(3)46(42-32)34-14-13-29(40-36(48)33-23-44-22-28(39)12-15-35(44)41-33)20-31(34)37(49)45-21-27-11-9-8-10-26(27)19-30(45)24-47/h8-18,21,23,26,32,47H,4-7,19-20,22,24-25H2,1-3H3,(H,42,48);8-18,23,25,33-34,46-47H,4-7,19-22,24,26-27H2,1-3H3,(H,41,48);8-15,18,20,22-23,30,47H,4-7,16-17,19,21,24H2,1-3H3,(H,40,48)/t32-;33-,34?;30-/m000/s1.

What are the key properties of 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2064.94 g/mol, XLogP of 18.91, 40 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 157072858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).