3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

C28H27N3O4 — CID 67492971

IUPAC3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCOc1cccc(N2CCN(Cc3c(C(=O)O)c4ccccc4c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C28H27N3O4/c1-35-22-11-7-10-21(18-22)30-16-14-29(15-17-30)19-25-26(28(33)34)23-12-5-6-13-24(23)27(32)31(25)20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3,(H,33,34)
InChIKeyYTYBZLPMYNFIFV-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.02
Rot. Bonds6

About 3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67492971) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67492971
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCOc1cccc(N2CCN(Cc3c(C(=O)O)c4ccccc4c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C28H27N3O4/c1-35-22-11-7-10-21(18-22)30-16-14-29(15-17-30)19-25-26(28(33)34)23-12-5-6-13-24(23)27(32)31(25)20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3,(H,33,34)
InChIKeyYTYBZLPMYNFIFV-UHFFFAOYSA-N
XLogP4.02
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67492971) is 3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is COc1cccc(N2CCN(Cc3c(C(=O)O)c4ccccc4c(=O)n3-c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is YTYBZLPMYNFIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-35-22-11-7-10-21(18-22)30-16-14-29(15-17-30)19-25-26(28(33)34)23-12-5-6-13-24(23)27(32)31(25)20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3,(H,33,34).
What are the key properties of 3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).