N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C40H45N7O5 — CID 123860837

About N,N-dibutyl-1-[2-[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-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123860837) has the molecular formula C40H45N7O5 and a molecular weight of 703.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123860837
• Molecular Formula: C40H45N7O5
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.35
• IUPAC Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4cccc(O)c4)n[nH]3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C40H45N7O5/c1-4-6-17-45(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/h8-16,19,21-23,31,48-49H,4-7,17-18,20,24-25H2,1-3H3,(H,41,50)(H,42,43)
• InChIKey: DKTFXRXHBBQULT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 156.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 123860837) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4cccc(O)c4)n[nH]3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is DKTFXRXHBBQULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O5/c1-4-6-17-45(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/h8-16,19,21-23,31,48-49H,4-7,17-18,20,24-25H2,1-3H3,(H,41,50)(H,42,43).

What are the key properties of N,N-dibutyl-1-[2-[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-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 703.84 g/mol, XLogP of 6.13, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123860837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).