N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C109H130N20O13 — CID 160751714

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 160751714) has the molecular formula C109H130N20O13 and a molecular weight of 1928.37 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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 160751714
• Molecular Formula: C109H130N20O13
• Molecular Weight: 1928.37 g/mol
• Exact Mass: 1927.01
• IUPAC Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(C)[nH]n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccn4cccnc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(C)nc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C38H43N7O4.C36H44N6O5.C35H43N7O4/c1-4-6-17-43(18-7-5-2)38(49)33-21-26(3)45(41-33)34-14-13-29(40-36(47)31-15-20-42-19-10-16-39-35(31)42)23-32(34)37(48)44-24-28-12-9-8-11-27(28)22-30(44)25-46;1-6-8-16-40(17-9-7-2)36(46)31-18-23(3)42(39-31)32-15-14-28(38-34(44)33-24(4)37-25(5)47-33)20-30(32)35(45)41-21-27-13-11-10-12-26(27)19-29(41)22-43;1-5-7-15-40(16-8-6-2)35(46)31-18-24(4)42(39-31)32-14-13-27(36-33(44)30-17-23(3)37-38-30)20-29(32)34(45)41-21-26-12-10-9-11-25(26)19-28(41)22-43/h8-16,19-21,23,30,46H,4-7,17-18,22,24-25H2,1-3H3,(H,40,47);10-15,18,20,29,43H,6-9,16-17,19,21-22H2,1-5H3,(H,38,44);9-14,17-18,20,28,43H,5-8,15-16,19,21-22H2,1-4H3,(H,36,44)(H,37,38)/t30-;29-;28-/m000/s1
• InChIKey: RWXIKEYPGBCMMF-YMAFSROSSA-N
• XLogP: 16.39
• TPSA: 395.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1928.37
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 160751714) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(C)[nH]n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccn4cccnc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(C)nc3C)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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is RWXIKEYPGBCMMF-YMAFSROSSA-N. The full InChI is InChI=1S/C38H43N7O4.C36H44N6O5.C35H43N7O4/c1-4-6-17-43(18-7-5-2)38(49)33-21-26(3)45(41-33)34-14-13-29(40-36(47)31-15-20-42-19-10-16-39-35(31)42)23-32(34)37(48)44-24-28-12-9-8-11-27(28)22-30(44)25-46;1-6-8-16-40(17-9-7-2)36(46)31-18-23(3)42(39-31)32-15-14-28(38-34(44)33-24(4)37-25(5)47-33)20-30(32)35(45)41-21-27-13-11-10-12-26(27)19-29(41)22-43;1-5-7-15-40(16-8-6-2)35(46)31-18-24(4)42(39-31)32-14-13-27(36-33(44)30-17-23(3)37-38-30)20-29(32)34(45)41-21-26-12-10-9-11-25(26)19-28(41)22-43/h8-16,19-21,23,30,46H,4-7,17-18,22,24-25H2,1-3H3,(H,40,47);10-15,18,20,29,43H,6-9,16-17,19,21-22H2,1-5H3,(H,38,44);9-14,17-18,20,28,43H,5-8,15-16,19,21-22H2,1-4H3,(H,36,44)(H,37,38)/t30-;29-;28-/m000/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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1928.37 g/mol, XLogP of 16.39, 36 rotatable bonds, 7 hydrogen bond donors, and 23 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]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 160751714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).