1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride

C20H26Cl2N4O2 — CID 140998281

IUPAC1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride
SMILESCl.Cl.NC(=O)C1CCN(Cc2ccccc2)C(c2ccnc3[nH]ccc23)C1.O
InChIInChI=1S/C20H22N4O.2ClH.H2O/c21-19(25)15-8-11-24(13-14-4-2-1-3-5-14)18(12-15)16-6-9-22-20-17(16)7-10-23-20;;;/h1-7,9-10,15,18H,8,11-13H2,(H2,21,25)(H,22,23);2*1H;1H2
InChIKeyYCOGSGFLBLQLOS-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.02
Rot. Bonds4

About 1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride

1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride (PubChem CID 140998281) has the molecular formula C20H26Cl2N4O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride
PubChem CID140998281
Molecular FormulaC20H26Cl2N4O2
Molecular Weight425.36 g/mol
Exact Mass424.14
IUPAC Name1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride
SMILESCl.Cl.NC(=O)C1CCN(Cc2ccccc2)C(c2ccnc3[nH]ccc23)C1.O
InChIInChI=1S/C20H22N4O.2ClH.H2O/c21-19(25)15-8-11-24(13-14-4-2-1-3-5-14)18(12-15)16-6-9-22-20-17(16)7-10-23-20;;;/h1-7,9-10,15,18H,8,11-13H2,(H2,21,25)(H,22,23);2*1H;1H2
InChIKeyYCOGSGFLBLQLOS-UHFFFAOYSA-N
XLogP3.02
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 141455734
3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]propanenitrile
CID 175807836
benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277934
4-(2-chlorocyclopent-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine
CID 67135612
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 23515094
2-pyridin-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;hydrochloride
CID 175910359
1-[2-(N-benzylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 24565100
(3R)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
CID 125442231
4-[[(2R,4R)-1-[(3-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162668189
[(2R,4R)-2,4-dimethylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone
CID 166268751
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride?
The IUPAC name of 1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride (CID 140998281) is 1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride.
What is the SMILES notation for 1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride?
The canonical SMILES for 1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride is Cl.Cl.NC(=O)C1CCN(Cc2ccccc2)C(c2ccnc3[nH]ccc23)C1.O.
What is the InChIKey of 1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride?
The InChIKey is YCOGSGFLBLQLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O.2ClH.H2O/c21-19(25)15-8-11-24(13-14-4-2-1-3-5-14)18(12-15)16-6-9-22-20-17(16)7-10-23-20;;;/h1-7,9-10,15,18H,8,11-13H2,(H2,21,25)(H,22,23);2*1H;1H2.
What are the key properties of 1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride?
1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride has a molecular weight of 425.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride is sourced from PubChem (CID 140998281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).