2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid

C28H33N3O3 — CID 67493036

IUPAC2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid
SMILESCc1cccc(-n2c(CN3CCC(N4CCCCC4)CC3)c(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C28H33N3O3/c1-20-8-7-9-22(18-20)31-25(26(28(33)34)23-10-3-4-11-24(23)27(31)32)19-29-16-12-21(13-17-29)30-14-5-2-6-15-30/h3-4,7-11,18,21H,2,5-6,12-17,19H2,1H3,(H,33,34)
InChIKeyLTHNMEISNKUWNT-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.45
Rot. Bonds5

About 2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid

2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid (PubChem CID 67493036) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid
PubChem CID67493036
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid
SMILESCc1cccc(-n2c(CN3CCC(N4CCCCC4)CC3)c(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C28H33N3O3/c1-20-8-7-9-22(18-20)31-25(26(28(33)34)23-10-3-4-11-24(23)27(31)32)19-29-16-12-21(13-17-29)30-14-5-2-6-15-30/h3-4,7-11,18,21H,2,5-6,12-17,19H2,1H3,(H,33,34)
InChIKeyLTHNMEISNKUWNT-UHFFFAOYSA-N
XLogP4.45
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid (CID 67493036) is 2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid is Cc1cccc(-n2c(CN3CCC(N4CCCCC4)CC3)c(C(=O)O)c3ccccc3c2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid?
The InChIKey is LTHNMEISNKUWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-20-8-7-9-22(18-20)31-25(26(28(33)34)23-10-3-4-11-24(23)27(31)32)19-29-16-12-21(13-17-29)30-14-5-2-6-15-30/h3-4,7-11,18,21H,2,5-6,12-17,19H2,1H3,(H,33,34).
What are the key properties of 2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid?
2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid has a molecular weight of 459.59 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).