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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C117H140N20O12S — CID 159625865

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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]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]-2,3-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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159625865) has the molecular formula C117H140N20O12S and a molecular weight of 2050.60 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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]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]-2,3-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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 159625865
• Molecular Formula: C117H140N20O12S
• Molecular Weight: 2050.60 g/mol
• Exact Mass: 2049.07
• 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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(C(C)C)nn3CC)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)c3ccc4c(c3)N=S=N4)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C41H48N6O4.C39H51N7O4.C37H41N7O4S/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;1-7-10-18-43(19-11-8-2)39(50)34-20-27(6)46(42-34)35-17-16-30(40-37(48)36-23-33(26(4)5)41-45(36)9-3)22-32(35)38(49)44-24-29-15-13-12-14-28(29)21-31(44)25-47;1-4-6-16-42(17-7-5-2)37(48)33-18-24(3)44(39-33)34-15-13-28(38-35(46)26-12-14-31-32(20-26)41-49-40-31)21-30(34)36(47)43-22-27-11-9-8-10-25(27)19-29(43)23-45/h10-17,20,22-23,33,42,48H,6-9,18-19,21,24-25H2,1-5H3,(H,43,49);12-17,20,22-23,26,31,47H,7-11,18-19,21,24-25H2,1-6H3,(H,40,48);8-15,18,20-21,29,45H,4-7,16-17,19,22-23H2,1-3H3,(H,38,46)/t33-;31-;29-/m000/s1
• InChIKey: MOMCSQRSMKXRIE-ZXKFIJEOSA-N
• XLogP: 20.27
• TPSA: 381.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.60
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	7
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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]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]-2,3-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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 159625865) 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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]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]-2,3-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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]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]-2,3-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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(C(C)C)nn3CC)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)c3ccc4c(c3)N=S=N4)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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is MOMCSQRSMKXRIE-ZXKFIJEOSA-N. The full InChI is InChI=1S/C41H48N6O4.C39H51N7O4.C37H41N7O4S/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;1-7-10-18-43(19-11-8-2)39(50)34-20-27(6)46(42-34)35-17-16-30(40-37(48)36-23-33(26(4)5)41-45(36)9-3)22-32(35)38(49)44-24-29-15-13-12-14-28(29)21-31(44)25-47;1-4-6-16-42(17-7-5-2)37(48)33-18-24(3)44(39-33)34-15-13-28(38-35(46)26-12-14-31-32(20-26)41-49-40-31)21-30(34)36(47)43-22-27-11-9-8-10-25(27)19-29(43)23-45/h10-17,20,22-23,33,42,48H,6-9,18-19,21,24-25H2,1-5H3,(H,43,49);12-17,20,22-23,26,31,47H,7-11,18-19,21,24-25H2,1-6H3,(H,40,48);8-15,18,20-21,29,45H,4-7,16-17,19,22-23H2,1-3H3,(H,38,46)/t33-;31-;29-/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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]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]-2,3-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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2050.60 g/mol, XLogP of 20.27, 38 rotatable bonds, 7 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]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carboxamide;N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159625865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).