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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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

C120H142N18O18 — CID 157457366

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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-[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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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 157457366) has the molecular formula C120H142N18O18 and a molecular weight of 2124.56 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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-[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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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: 157457366
• Molecular Formula: C120H142N18O18
• Molecular Weight: 2124.56 g/mol
• Exact Mass: 2123.07
• 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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)CCCOCc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4cccc(O)c4)n[nH]3)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
• InChI: InChI=1S/C41H51N5O5.C40H45N7O5.C39H46N6O8/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;1-4-6-17-45(18-7-5-2)40(52)36-19-26(3)47(44-36)37-16-15-30(41-38(50)35-23-34(42-43-35)28-13-10-14-32(49)21-28)22-33(37)39(51)46-24-29-12-9-8-11-27(29)20-31(46)25-48;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/h8-12,14-17,19-20,24,26,35,47H,4-7,13,18,21-23,25,27-29H2,1-3H3,(H,42,48);8-16,19,21-23,31,48-49H,4-7,17-18,20,24-25H2,1-3H3,(H,41,50)(H,42,43);10-15,18,20-22,29,46H,6-9,16-17,19,23-24H2,1-5H3,(H,40,47)/t35-;31-;29-/m000/s1
• InChIKey: BTNDOUTZBUDJQK-YOLDETRASA-N
• XLogP: 18.81
• TPSA: 443.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 45
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2124.56
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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-[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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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 157457366) 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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-[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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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-[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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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)CCCOCc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4cccc(O)c4)n[nH]3)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.

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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 BTNDOUTZBUDJQK-YOLDETRASA-N. The full InChI is InChI=1S/C41H51N5O5.C40H45N7O5.C39H46N6O8/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;1-4-6-17-45(18-7-5-2)40(52)36-19-26(3)47(44-36)37-16-15-30(41-38(50)35-23-34(42-43-35)28-13-10-14-32(49)21-28)22-33(37)39(51)46-24-29-12-9-8-11-27(29)20-31(46)25-48;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/h8-12,14-17,19-20,24,26,35,47H,4-7,13,18,21-23,25,27-29H2,1-3H3,(H,42,48);8-16,19,21-23,31,48-49H,4-7,17-18,20,24-25H2,1-3H3,(H,41,50)(H,42,43);10-15,18,20-22,29,46H,6-9,16-17,19,23-24H2,1-5H3,(H,40,47)/t35-;31-;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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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-[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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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 2124.56 g/mol, XLogP of 18.81, 45 rotatable bonds, 8 hydrogen bond donors, and 25 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]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 157457366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).