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

C27H32N4O3 — CID 67493261

IUPAC3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCN1CCC(N2CCN(Cc3c(C(=O)O)c4ccccc4c(=O)n3-c3ccccc3)CC2)CC1
InChIInChI=1S/C27H32N4O3/c1-28-13-11-20(12-14-28)30-17-15-29(16-18-30)19-24-25(27(33)34)22-9-5-6-10-23(22)26(32)31(24)21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3,(H,33,34)
InChIKeyHTCJERSSDNAUHG-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.90
Rot. Bonds5

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

3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67493261) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67493261
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCN1CCC(N2CCN(Cc3c(C(=O)O)c4ccccc4c(=O)n3-c3ccccc3)CC2)CC1
InChIInChI=1S/C27H32N4O3/c1-28-13-11-20(12-14-28)30-17-15-29(16-18-30)19-24-25(27(33)34)22-9-5-6-10-23(22)26(32)31(24)21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3,(H,33,34)
InChIKeyHTCJERSSDNAUHG-UHFFFAOYSA-N
XLogP2.90
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67493261) is 3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is CN1CCC(N2CCN(Cc3c(C(=O)O)c4ccccc4c(=O)n3-c3ccccc3)CC2)CC1.
What is the InChIKey of 3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is HTCJERSSDNAUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-28-13-11-20(12-14-28)30-17-15-29(16-18-30)19-24-25(27(33)34)22-9-5-6-10-23(22)26(32)31(24)21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3,(H,33,34).
What are the key properties of 3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 460.58 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).