1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid

C17H18N2O3 — CID 122113249

IUPAC1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cccc2cnccc12
InChIInChI=1S/C17H18N2O3/c1-11-5-6-13(17(21)22)10-19(11)16(20)15-4-2-3-12-9-18-8-7-14(12)15/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,21,22)
InChIKeyBXIXAEQQNLUDGS-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.56
Rot. Bonds2

About 1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid

1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113249) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122113249
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cccc2cnccc12
InChIInChI=1S/C17H18N2O3/c1-11-5-6-13(17(21)22)10-19(11)16(20)15-4-2-3-12-9-18-8-7-14(12)15/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,21,22)
InChIKeyBXIXAEQQNLUDGS-UHFFFAOYSA-N
XLogP2.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid (CID 122113249) is 1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1cccc2cnccc12.
What is the InChIKey of 1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is BXIXAEQQNLUDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-5-6-13(17(21)22)10-19(11)16(20)15-4-2-3-12-9-18-8-7-14(12)15/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,21,22).
What are the key properties of 1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid?
1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).