methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate

C21H20N2O2 — CID 3061269

IUPACmethyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(N2CCCC2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C21H20N2O2/c1-25-21(24)19-18(15-9-3-2-4-10-15)16-11-5-6-12-17(16)20(22-19)23-13-7-8-14-23/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyFEGQKTJLDMNHCC-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.29
Rot. Bonds3

About methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate

methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate (PubChem CID 3061269) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate
PubChem CID3061269
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Namemethyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(N2CCCC2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C21H20N2O2/c1-25-21(24)19-18(15-9-3-2-4-10-15)16-11-5-6-12-17(16)20(22-19)23-13-7-8-14-23/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyFEGQKTJLDMNHCC-UHFFFAOYSA-N
XLogP4.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate?
The IUPAC name of methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate (CID 3061269) is methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate is COC(=O)c1nc(N2CCCC2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate?
The InChIKey is FEGQKTJLDMNHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-25-21(24)19-18(15-9-3-2-4-10-15)16-11-5-6-12-17(16)20(22-19)23-13-7-8-14-23/h2-6,9-12H,7-8,13-14H2,1H3.
What are the key properties of methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate?
methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate is sourced from PubChem (CID 3061269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).