N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

C119H140N20O13 — CID 159151394

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (PubChem CID 159151394) has the molecular formula C119H140N20O13 and a molecular weight of 2058.56 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]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-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]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
• PubChem CID: 159151394
• Molecular Formula: C119H140N20O13
• Molecular Weight: 2058.56 g/mol
• Exact Mass: 2057.09
• IUPAC Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc4cc(O)ccc4[nH]3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc4c(C)c(C)[nH]c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cnc(N4CCCC4)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C41H48N6O4.C39H48N8O4.C39H44N6O5/c1-6-8-18-45(19-9-7-2)41(51)37-20-26(3)47(44-37)38-17-15-32(43-39(49)30-14-16-34-27(4)28(5)42-36(34)22-30)23-35(38)40(50)46-24-31-13-11-10-12-29(31)21-33(46)25-48;1-4-6-16-44(17-7-5-2)38(51)34-20-27(3)47(43-34)35-15-14-31(42-36(49)30-23-40-39(41-24-30)45-18-10-11-19-45)22-33(35)37(50)46-25-29-13-9-8-12-28(29)21-32(46)26-48;1-4-6-16-43(17-7-5-2)39(50)35-18-25(3)45(42-35)36-15-12-29(40-37(48)34-21-28-20-31(47)13-14-33(28)41-34)22-32(36)38(49)44-23-27-11-9-8-10-26(27)19-30(44)24-46/h10-17,20,22-23,33,42,48H,6-9,18-19,21,24-25H2,1-5H3,(H,43,49);8-9,12-15,20,22-24,32,48H,4-7,10-11,16-19,21,25-26H2,1-3H3,(H,42,49);8-15,18,20-22,30,41,46-47H,4-7,16-17,19,23-24H2,1-3H3,(H,40,48)/t33-;32-;30-/m000/s1
• InChIKey: KJIKPXZHTTZVQG-RXTRVCGPSA-N
• XLogP: 18.78
• TPSA: 404.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.56
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-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]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (CID 159151394) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-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]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-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]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc4cc(O)ccc4[nH]3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc4c(C)c(C)[nH]c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cnc(N4CCCC4)nc3)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]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?

The InChIKey is KJIKPXZHTTZVQG-RXTRVCGPSA-N. The full InChI is InChI=1S/C41H48N6O4.C39H48N8O4.C39H44N6O5/c1-6-8-18-45(19-9-7-2)41(51)37-20-26(3)47(44-37)38-17-15-32(43-39(49)30-14-16-34-27(4)28(5)42-36(34)22-30)23-35(38)40(50)46-24-31-13-11-10-12-29(31)21-33(46)25-48;1-4-6-16-44(17-7-5-2)38(51)34-20-27(3)47(43-34)35-15-14-31(42-36(49)30-23-40-39(41-24-30)45-18-10-11-19-45)22-33(35)37(50)46-25-29-13-9-8-12-28(29)21-32(46)26-48;1-4-6-16-43(17-7-5-2)39(50)35-18-25(3)45(42-35)36-15-12-29(40-37(48)34-21-28-20-31(47)13-14-33(28)41-34)22-32(36)38(49)44-23-27-11-9-8-10-26(27)19-30(44)24-46/h10-17,20,22-23,33,42,48H,6-9,18-19,21,24-25H2,1-5H3,(H,43,49);8-9,12-15,20,22-24,32,48H,4-7,10-11,16-19,21,25-26H2,1-3H3,(H,42,49);8-15,18,20-22,30,41,46-47H,4-7,16-17,19,23-24H2,1-3H3,(H,40,48)/t33-;32-;30-/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]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 2058.56 g/mol, XLogP of 18.78, 37 rotatable bonds, 9 hydrogen bond donors, and 22 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]-2,3-dimethyl-1H-indole-6-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-hydroxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 159151394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).