3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

C24H27N3O3 — CID 67492716

IUPAC3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCN(C)C1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C24H27N3O3/c1-25(2)17-12-14-26(15-13-17)16-21-22(24(29)30)19-10-6-7-11-20(19)23(28)27(21)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,29,30)
InChIKeyNFYAJNXBUAWGIC-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.21
Rot. Bonds5

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

3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67492716) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67492716
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCN(C)C1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C24H27N3O3/c1-25(2)17-12-14-26(15-13-17)16-21-22(24(29)30)19-10-6-7-11-20(19)23(28)27(21)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,29,30)
InChIKeyNFYAJNXBUAWGIC-UHFFFAOYSA-N
XLogP3.21
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67492716) is 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is CN(C)C1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is NFYAJNXBUAWGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-25(2)17-12-14-26(15-13-17)16-21-22(24(29)30)19-10-6-7-11-20(19)23(28)27(21)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,29,30).
What are the key properties of 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).