6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate

C23H28FN3O4 — CID 118097395

IUPAC6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
SMILESCCCCOC(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)OC)C1
InChIInChI=1S/C23H28FN3O4/c1-3-4-11-31-22(29)26-10-9-17-12-20-16(13-23(17,15-26)21(28)30-2)14-25-27(20)19-7-5-18(24)6-8-19/h5-8,14,17H,3-4,9-13,15H2,1-2H3
InChIKeyDVOUDXYXNFEEOL-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.53
Rot. Bonds5

About 6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate

6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate (PubChem CID 118097395) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate.

Molecular Properties

Compound Name6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
PubChem CID118097395
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
SMILESCCCCOC(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)OC)C1
InChIInChI=1S/C23H28FN3O4/c1-3-4-11-31-22(29)26-10-9-17-12-20-16(13-23(17,15-26)21(28)30-2)14-25-27(20)19-7-5-18(24)6-8-19/h5-8,14,17H,3-4,9-13,15H2,1-2H3
InChIKeyDVOUDXYXNFEEOL-UHFFFAOYSA-N
XLogP3.53
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
The IUPAC name of 6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate (CID 118097395) is 6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate.
What is the SMILES notation for 6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
The canonical SMILES for 6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate is CCCCOC(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)OC)C1.
What is the InChIKey of 6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
The InChIKey is DVOUDXYXNFEEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-3-4-11-31-22(29)26-10-9-17-12-20-16(13-23(17,15-26)21(28)30-2)14-25-27(20)19-7-5-18(24)6-8-19/h5-8,14,17H,3-4,9-13,15H2,1-2H3.
What are the key properties of 6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate has a molecular weight of 429.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate is sourced from PubChem (CID 118097395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).