(3S)-2,3,6-trimethyl-3,4-dihydropyridine

C8H13N — CID 67991593

IUPAC(3S)-2,3,6-trimethyl-3,4-dihydropyridine
SMILESCC1=CC[C@H](C)C(C)=N1
InChIInChI=1S/C8H13N/c1-6-4-5-7(2)9-8(6)3/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyQZNVPGIHRJORMV-LURJTMIESA-N
MW123.20 g/mol
LogP2.39
Rot. Bonds

About (3S)-2,3,6-trimethyl-3,4-dihydropyridine

(3S)-2,3,6-trimethyl-3,4-dihydropyridine (PubChem CID 67991593) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (3S)-2,3,6-trimethyl-3,4-dihydropyridine.

Molecular Properties

Compound Name(3S)-2,3,6-trimethyl-3,4-dihydropyridine
PubChem CID67991593
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(3S)-2,3,6-trimethyl-3,4-dihydropyridine
SMILESCC1=CC[C@H](C)C(C)=N1
InChIInChI=1S/C8H13N/c1-6-4-5-7(2)9-8(6)3/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyQZNVPGIHRJORMV-LURJTMIESA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S)-2,3,6-trimethyl-3,4-dihydropyridine 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 (3S)-2,3,6-trimethyl-3,4-dihydropyridine?
The IUPAC name of (3S)-2,3,6-trimethyl-3,4-dihydropyridine (CID 67991593) is (3S)-2,3,6-trimethyl-3,4-dihydropyridine.
What is the SMILES notation for (3S)-2,3,6-trimethyl-3,4-dihydropyridine?
The canonical SMILES for (3S)-2,3,6-trimethyl-3,4-dihydropyridine is CC1=CC[C@H](C)C(C)=N1.
What is the InChIKey of (3S)-2,3,6-trimethyl-3,4-dihydropyridine?
The InChIKey is QZNVPGIHRJORMV-LURJTMIESA-N. The full InChI is InChI=1S/C8H13N/c1-6-4-5-7(2)9-8(6)3/h5-6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of (3S)-2,3,6-trimethyl-3,4-dihydropyridine?
(3S)-2,3,6-trimethyl-3,4-dihydropyridine has a molecular weight of 123.20 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3,6-trimethyl-3,4-dihydropyridine is sourced from PubChem (CID 67991593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).