N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

C118H144N16O17S — CID 158755289

About N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158755289) has the molecular formula C118H144N16O17S and a molecular weight of 2090.61 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 158755289
• Molecular Formula: C118H144N16O17S
• Molecular Weight: 2090.61 g/mol
• Exact Mass: 2089.06
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(OC)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCCOCc3ccccc3)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/C41H51N5O5.C39H47N5O5.C38H46N6O7S/c1-4-6-21-44(22-7-5-2)41(50)37-24-30(3)46(43-37)38-20-19-34(42-39(48)18-13-23-51-29-31-14-9-8-10-15-31)26-36(38)40(49)45-27-33-17-12-11-16-32(33)25-35(45)28-47;1-5-7-20-42(21-8-6-2)39(48)34-22-27(3)44(41-34)35-19-18-31(40-37(46)36(49-4)28-14-10-9-11-15-28)24-33(35)38(47)43-25-30-17-13-12-16-29(30)23-32(43)26-45;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/h8-12,14-17,19-20,24,26,35,47H,4-7,13,18,21-23,25,27-29H2,1-3H3,(H,42,48);9-19,22,24,32,36,45H,5-8,20-21,23,25-26H2,1-4H3,(H,40,46);9-16,19,21-22,29,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)(H2,39,49,50)/t35-;32-,36?;29-/m000/s1
• InChIKey: INZMBUXYUPEPHB-MHJIFEKKSA-N
• XLogP: 17.52
• TPSA: 411.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2090.61
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (CID 158755289) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(OC)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCCOCc3ccccc3)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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is INZMBUXYUPEPHB-MHJIFEKKSA-N. The full InChI is InChI=1S/C41H51N5O5.C39H47N5O5.C38H46N6O7S/c1-4-6-21-44(22-7-5-2)41(50)37-24-30(3)46(43-37)38-20-19-34(42-39(48)18-13-23-51-29-31-14-9-8-10-15-31)26-36(38)40(49)45-27-33-17-12-11-16-32(33)25-35(45)28-47;1-5-7-20-42(21-8-6-2)39(48)34-22-27(3)44(41-34)35-19-18-31(40-37(46)36(49-4)28-14-10-9-11-15-28)24-33(35)38(47)43-25-30-17-13-12-16-29(30)23-32(43)26-45;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/h8-12,14-17,19-20,24,26,35,47H,4-7,13,18,21-23,25,27-29H2,1-3H3,(H,42,48);9-19,22,24,32,36,45H,5-8,20-21,23,25-26H2,1-4H3,(H,40,46);9-16,19,21-22,29,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)(H2,39,49,50)/t35-;32-,36?;29-/m000/s1.

What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2090.61 g/mol, XLogP of 17.52, 45 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-phenylmethoxybutanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158755289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).