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

C38H51N5O5 — CID 78132793

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

N,N-dibutyl-1-[4-[(2-cyclohexyloxyacetyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78132793) has the molecular formula C38H51N5O5 and a molecular weight of 657.86 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(2-cyclohexyloxyacetyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(2-cyclohexyloxyacetyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 78132793
• Molecular Formula: C38H51N5O5
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.39
• IUPAC Name: N,N-dibutyl-1-[4-[(2-cyclohexyloxyacetyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COC3CCCCC3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C38H51N5O5/c1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-18-17-30(39-36(45)26-48-32-15-9-8-10-16-32)23-33(35)37(46)42-24-29-14-12-11-13-28(29)22-31(42)25-44/h11-14,17-18,21,23,31-32,44H,4-10,15-16,19-20,22,24-26H2,1-3H3,(H,39,45)
• InChIKey: BPYWZWDRMQGQDD-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[4-[(2-cyclohexyloxyacetyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 78132793) is N,N-dibutyl-1-[4-[(2-cyclohexyloxyacetyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1-[4-[(2-cyclohexyloxyacetyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COC3CCCCC3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is BPYWZWDRMQGQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O5/c1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-18-17-30(39-36(45)26-48-32-15-9-8-10-16-32)23-33(35)37(46)42-24-29-14-12-11-13-28(29)22-31(42)25-44/h11-14,17-18,21,23,31-32,44H,4-10,15-16,19-20,22,24-26H2,1-3H3,(H,39,45).

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

N,N-dibutyl-1-[4-[(2-cyclohexyloxyacetyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 657.86 g/mol, XLogP of 6.07, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[(2-cyclohexyloxyacetyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).