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

C81H96N12O10 — CID 159808071

About 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-[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 159808071) has the molecular formula C81H96N12O10 and a molecular weight of 1397.73 g/mol. Its IUPAC name is 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-[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: 159808071
• Molecular Formula: C81H96N12O10
• Molecular Weight: 1397.73 g/mol
• Exact Mass: 1396.74
• IUPAC Name: 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
• InChI: InChI=1S/C41H51N5O5.C40H45N7O5/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/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)/t35-;31-/m00/s1
• InChIKey: NKQSLRBZUMMAJA-DFYQIAQQSA-N
• XLogP: 12.85
• TPSA: 273.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1397.73
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[[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-[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 159808071) is 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-[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-[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.

What is the InChIKey of 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 NKQSLRBZUMMAJA-DFYQIAQQSA-N. The full InChI is InChI=1S/C41H51N5O5.C40H45N7O5/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/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)/t35-;31-/m00/s1.

What are the key properties of 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-[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 1397.73 g/mol, XLogP of 12.85, 30 rotatable bonds, 6 hydrogen bond donors, and 15 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-[[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 159808071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).