methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate

C21H21N3O2 — CID 22581198

IUPACmethyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C21H21N3O2/c1-26-21(25)19-15-22-20(18-10-6-5-9-17(18)19)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyGWYQXODSNZGBSC-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.35
Rot. Bonds3

About methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate

methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate (PubChem CID 22581198) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate
PubChem CID22581198
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Namemethyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C21H21N3O2/c1-26-21(25)19-15-22-20(18-10-6-5-9-17(18)19)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyGWYQXODSNZGBSC-UHFFFAOYSA-N
XLogP3.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate (CID 22581198) is methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate is COC(=O)c1cnc(N2CCN(c3ccccc3)CC2)c2ccccc12.
What is the InChIKey of methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate?
The InChIKey is GWYQXODSNZGBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-26-21(25)19-15-22-20(18-10-6-5-9-17(18)19)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3.
What are the key properties of methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate?
methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate is sourced from PubChem (CID 22581198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).