(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid

C18H20N2O3 — CID 167876887

IUPAC(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid
SMILESC[C@@H]1CC[C@H](C(=O)O)[C@H](C)N1C(=O)c1cccc2cnccc12
InChIInChI=1S/C18H20N2O3/c1-11-6-7-14(18(22)23)12(2)20(11)17(21)16-5-3-4-13-10-19-9-8-15(13)16/h3-5,8-12,14H,6-7H2,1-2H3,(H,22,23)/t11-,12+,14+/m1/s1
InChIKeyRRMOQQBBMFYHPD-DYEKYZERSA-N
MW312.37 g/mol
LogP2.95
Rot. Bonds2

About (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid

(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid (PubChem CID 167876887) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid
PubChem CID167876887
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid
SMILESC[C@@H]1CC[C@H](C(=O)O)[C@H](C)N1C(=O)c1cccc2cnccc12
InChIInChI=1S/C18H20N2O3/c1-11-6-7-14(18(22)23)12(2)20(11)17(21)16-5-3-4-13-10-19-9-8-15(13)16/h3-5,8-12,14H,6-7H2,1-2H3,(H,22,23)/t11-,12+,14+/m1/s1
InChIKeyRRMOQQBBMFYHPD-DYEKYZERSA-N
XLogP2.95
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid (CID 167876887) is (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid is C[C@@H]1CC[C@H](C(=O)O)[C@H](C)N1C(=O)c1cccc2cnccc12.
What is the InChIKey of (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid?
The InChIKey is RRMOQQBBMFYHPD-DYEKYZERSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-6-7-14(18(22)23)12(2)20(11)17(21)16-5-3-4-13-10-19-9-8-15(13)16/h3-5,8-12,14H,6-7H2,1-2H3,(H,22,23)/t11-,12+,14+/m1/s1.
What are the key properties of (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid?
(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 167876887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).