dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

C27H28N2O6 — CID 45034169

IUPACdimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCCCCOC(=O)CC1=CN2C(=C(C(=O)OC)C(C(=O)OC)N2c2ccccc2)c2ccccc21
InChIInChI=1S/C27H28N2O6/c1-4-5-15-35-22(30)16-18-17-28-24(21-14-10-9-13-20(18)21)23(26(31)33-2)25(27(32)34-3)29(28)19-11-7-6-8-12-19/h6-14,17,25H,4-5,15-16H2,1-3H3
InChIKeyONAVECGCRQDBRT-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.94
Rot. Bonds8

About dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 45034169) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID45034169
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Namedimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCCCCOC(=O)CC1=CN2C(=C(C(=O)OC)C(C(=O)OC)N2c2ccccc2)c2ccccc21
InChIInChI=1S/C27H28N2O6/c1-4-5-15-35-22(30)16-18-17-28-24(21-14-10-9-13-20(18)21)23(26(31)33-2)25(27(32)34-3)29(28)19-11-7-6-8-12-19/h6-14,17,25H,4-5,15-16H2,1-3H3
InChIKeyONAVECGCRQDBRT-UHFFFAOYSA-N
XLogP3.94
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (CID 45034169) is dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is CCCCOC(=O)CC1=CN2C(=C(C(=O)OC)C(C(=O)OC)N2c2ccccc2)c2ccccc21.
What is the InChIKey of dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is ONAVECGCRQDBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-4-5-15-35-22(30)16-18-17-28-24(21-14-10-9-13-20(18)21)23(26(31)33-2)25(27(32)34-3)29(28)19-11-7-6-8-12-19/h6-14,17,25H,4-5,15-16H2,1-3H3.
What are the key properties of dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 476.53 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 45034169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).