2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile

C19H19N3O3 — CID 56706570

IUPAC2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)n1
InChIInChI=1S/C19H19N3O3/c1-12-2-3-14(9-20)19(21-12)22-7-6-15(16(23)10-22)13-4-5-17-18(8-13)25-11-24-17/h2-5,8,15-16,23H,6-7,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyDBQQYSYHKOMDFG-JKSUJKDBSA-N
MW337.38 g/mol
LogP2.35
Rot. Bonds2

About 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile

2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile (PubChem CID 56706570) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile
PubChem CID56706570
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)n1
InChIInChI=1S/C19H19N3O3/c1-12-2-3-14(9-20)19(21-12)22-7-6-15(16(23)10-22)13-4-5-17-18(8-13)25-11-24-17/h2-5,8,15-16,23H,6-7,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyDBQQYSYHKOMDFG-JKSUJKDBSA-N
XLogP2.35
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile 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 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile (CID 56706570) is 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile is Cc1ccc(C#N)c(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)n1.
What is the InChIKey of 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile?
The InChIKey is DBQQYSYHKOMDFG-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12-2-3-14(9-20)19(21-12)22-7-6-15(16(23)10-22)13-4-5-17-18(8-13)25-11-24-17/h2-5,8,15-16,23H,6-7,10-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile?
2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 56706570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).