3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine

C20H30N4 — CID 124792224

IUPAC3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
SMILESC[C@@H]1CCCN(Cc2c(C3CCNCC3)[nH]c3ncccc23)[C@H]1C
InChIInChI=1S/C20H30N4/c1-14-5-4-12-24(15(14)2)13-18-17-6-3-9-22-20(17)23-19(18)16-7-10-21-11-8-16/h3,6,9,14-16,21H,4-5,7-8,10-13H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyBAPBSMKYRBBHSL-CABCVRRESA-N
MW326.49 g/mol
LogP3.65
Rot. Bonds3

About 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine

3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 124792224) has the molecular formula C20H30N4 and a molecular weight of 326.49 g/mol. Its IUPAC name is 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID124792224
Molecular FormulaC20H30N4
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
SMILESC[C@@H]1CCCN(Cc2c(C3CCNCC3)[nH]c3ncccc23)[C@H]1C
InChIInChI=1S/C20H30N4/c1-14-5-4-12-24(15(14)2)13-18-17-6-3-9-22-20(17)23-19(18)16-7-10-21-11-8-16/h3,6,9,14-16,21H,4-5,7-8,10-13H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyBAPBSMKYRBBHSL-CABCVRRESA-N
XLogP3.65
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine 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 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine (CID 124792224) is 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine is C[C@@H]1CCCN(Cc2c(C3CCNCC3)[nH]c3ncccc23)[C@H]1C.
What is the InChIKey of 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BAPBSMKYRBBHSL-CABCVRRESA-N. The full InChI is InChI=1S/C20H30N4/c1-14-5-4-12-24(15(14)2)13-18-17-6-3-9-22-20(17)23-19(18)16-7-10-21-11-8-16/h3,6,9,14-16,21H,4-5,7-8,10-13H2,1-2H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 326.49 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 124792224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).