N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide

C37H42N4O4 — CID 44570093

IUPACN,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C37H42N4O4/c1-4-6-20-39(21-7-5-2)37(44)33-23-27(3)41(38-33)34-18-17-31(45-26-35(42)29-14-9-8-10-15-29)24-32(34)36(43)40-22-19-28-13-11-12-16-30(28)25-40/h8-18,23-24H,4-7,19-22,25-26H2,1-3H3
InChIKeyXIOUWKRWZBNVPX-UHFFFAOYSA-N
MW606.77 g/mol
LogP6.68
Rot. Bonds13

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

N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 44570093) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide
PubChem CID44570093
Molecular FormulaC37H42N4O4
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC NameN,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C37H42N4O4/c1-4-6-20-39(21-7-5-2)37(44)33-23-27(3)41(38-33)34-18-17-31(45-26-35(42)29-14-9-8-10-15-29)24-32(34)36(43)40-22-19-28-13-11-12-16-30(28)25-40/h8-18,23-24H,4-7,19-22,25-26H2,1-3H3
InChIKeyXIOUWKRWZBNVPX-UHFFFAOYSA-N
XLogP6.68
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide (CID 44570093) is N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is XIOUWKRWZBNVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-4-6-20-39(21-7-5-2)37(44)33-23-27(3)41(38-33)34-18-17-31(45-26-35(42)29-14-9-8-10-15-29)24-32(34)36(43)40-22-19-28-13-11-12-16-30(28)25-40/h8-18,23-24H,4-7,19-22,25-26H2,1-3H3.
What are the key properties of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 606.77 g/mol, XLogP of 6.68, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44570093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).