2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid

C28H34N4O3 — CID 67493112

IUPAC2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1cccc(-n2c(CN3CCN(C4CCN(C)CC4)CC3)c(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C28H34N4O3/c1-20-6-5-7-22(18-20)32-25(26(28(34)35)23-8-3-4-9-24(23)27(32)33)19-30-14-16-31(17-15-30)21-10-12-29(2)13-11-21/h3-9,18,21H,10-17,19H2,1-2H3,(H,34,35)
InChIKeyLPKSHVICJVQDRT-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.21
Rot. Bonds5

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

2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 67493112) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid
PubChem CID67493112
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1cccc(-n2c(CN3CCN(C4CCN(C)CC4)CC3)c(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C28H34N4O3/c1-20-6-5-7-22(18-20)32-25(26(28(34)35)23-8-3-4-9-24(23)27(32)33)19-30-14-16-31(17-15-30)21-10-12-29(2)13-11-21/h3-9,18,21H,10-17,19H2,1-2H3,(H,34,35)
InChIKeyLPKSHVICJVQDRT-UHFFFAOYSA-N
XLogP3.21
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493261
2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid
CID 67493036
3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493029
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492716
3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 87421221
3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492971
3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492791
2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
CID 67493153
2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
CID 67492742
1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
CID 67132851
1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
CID 67492908
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid (CID 67493112) is 2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid is Cc1cccc(-n2c(CN3CCN(C4CCN(C)CC4)CC3)c(C(=O)O)c3ccccc3c2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is LPKSHVICJVQDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-20-6-5-7-22(18-20)32-25(26(28(34)35)23-8-3-4-9-24(23)27(32)33)19-30-14-16-31(17-15-30)21-10-12-29(2)13-11-21/h3-9,18,21H,10-17,19H2,1-2H3,(H,34,35).
What are the key properties of 2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid?
2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 474.61 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).