N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C116H138FN17O20S — CID 160837638

About N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 160837638) has the molecular formula C116H138FN17O20S and a molecular weight of 2141.54 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 160837638
• Molecular Formula: C116H138FN17O20S
• Molecular Weight: 2141.54 g/mol
• Exact Mass: 2140.00
• IUPAC Name: N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cc(F)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(OC)cc([N+](=O)[O-])c3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(S(N)(=O)=O)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C39H46FN5O5.C39H46N6O8.C38H46N6O7S/c1-5-7-17-43(18-8-6-2)39(49)34-19-26(3)45(42-34)35-15-14-31(41-37(47)22-29-20-30(40)13-16-36(29)50-4)23-33(35)38(48)44-24-28-12-10-9-11-27(28)21-32(44)25-46;1-6-8-16-42(17-9-7-2)39(49)33-18-25(3)44(41-33)34-15-14-28(40-37(47)32-21-30(52-4)22-35(45(50)51)36(32)53-5)20-31(34)38(48)43-23-27-13-11-10-12-26(27)19-29(43)24-46;1-5-7-17-42(18-8-6-2)38(48)33-19-25(3)44(41-33)34-15-13-28(40-36(46)32-22-30(52(39,49)50)14-16-35(32)51-4)21-31(34)37(47)43-23-27-12-10-9-11-26(27)20-29(43)24-45/h9-16,19-20,23,32,46H,5-8,17-18,21-22,24-25H2,1-4H3,(H,41,47);10-15,18,20-22,29,46H,6-9,16-17,19,23-24H2,1-5H3,(H,40,47);9-16,19,21-22,29,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)(H2,39,49,50)/t32-;2*29-/m000/s1
• InChIKey: SHPOLNPQNXXNQC-AGXWNTEISA-N
• XLogP: 16.76
• TPSA: 463.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2141.54
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 160837638) is N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cc(F)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(OC)cc([N+](=O)[O-])c3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(S(N)(=O)=O)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is SHPOLNPQNXXNQC-AGXWNTEISA-N. The full InChI is InChI=1S/C39H46FN5O5.C39H46N6O8.C38H46N6O7S/c1-5-7-17-43(18-8-6-2)39(49)34-19-26(3)45(42-34)35-15-14-31(41-37(47)22-29-20-30(40)13-16-36(29)50-4)23-33(35)38(48)44-24-28-12-10-9-11-27(28)21-32(44)25-46;1-6-8-16-42(17-9-7-2)39(49)33-18-25(3)44(41-33)34-15-14-28(40-37(47)32-21-30(52-4)22-35(45(50)51)36(32)53-5)20-31(34)38(48)43-23-27-13-11-10-12-26(27)19-29(43)24-46;1-5-7-17-42(18-8-6-2)38(48)33-19-25(3)44(41-33)34-15-13-28(40-36(46)32-22-30(52(39,49)50)14-16-35(32)51-4)21-31(34)37(47)43-23-27-12-10-9-11-26(27)20-29(43)24-45/h9-16,19-20,23,32,46H,5-8,17-18,21-22,24-25H2,1-4H3,(H,41,47);10-15,18,20-22,29,46H,6-9,16-17,19,23-24H2,1-5H3,(H,40,47);9-16,19,21-22,29,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)(H2,39,49,50)/t32-;2*29-/m000/s1.

What are the key properties of N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2141.54 g/mol, XLogP of 16.76, 43 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 160837638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).