4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride

C18H27ClN4O — CID 118741935

IUPAC4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride
SMILESCl.c1cnc2[nH]c(C3CCCNC3)c(CN3CCCOCC3)c2c1
InChIInChI=1S/C18H26N4O.ClH/c1-4-14(12-19-6-1)17-16(13-22-8-3-10-23-11-9-22)15-5-2-7-20-18(15)21-17;/h2,5,7,14,19H,1,3-4,6,8-13H2,(H,20,21);1H
InChIKeyRZBCXYGHOCVDGH-UHFFFAOYSA-N
MW350.89 g/mol
LogP2.67
Rot. Bonds3

About 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride

4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride (PubChem CID 118741935) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride.

Molecular Properties

Compound Name4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride
PubChem CID118741935
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride
SMILESCl.c1cnc2[nH]c(C3CCCNC3)c(CN3CCCOCC3)c2c1
InChIInChI=1S/C18H26N4O.ClH/c1-4-14(12-19-6-1)17-16(13-22-8-3-10-23-11-9-22)15-5-2-7-20-18(15)21-17;/h2,5,7,14,19H,1,3-4,6,8-13H2,(H,20,21);1H
InChIKeyRZBCXYGHOCVDGH-UHFFFAOYSA-N
XLogP2.67
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride with MolForge

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Related Compounds

1-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol
CID 110234744
(3R)-1-[[2-[(3S)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]piperidin-3-ol
CID 124802857
1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 110235220
2-piperidin-4-yl-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 92571670
2-cyclopentyl-3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 95853016
3-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 95854321
2,6-dimethyl-4-[(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine
CID 110234738
2-[benzyl-[[2-[(3S)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol
CID 92574750
3-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[(2S)-oxolan-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 51593062
(9aS)-2-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124909668
3-[[(2S,3R)-2,3-dimethylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 124792224
3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridine;tetrahydrochloride
CID 171687240

Frequently Asked Questions

What is the IUPAC name of 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride?
The IUPAC name of 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride (CID 118741935) is 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride.
What is the SMILES notation for 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride?
The canonical SMILES for 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride is Cl.c1cnc2[nH]c(C3CCCNC3)c(CN3CCCOCC3)c2c1.
What is the InChIKey of 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride?
The InChIKey is RZBCXYGHOCVDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.ClH/c1-4-14(12-19-6-1)17-16(13-22-8-3-10-23-11-9-22)15-5-2-7-20-18(15)21-17;/h2,5,7,14,19H,1,3-4,6,8-13H2,(H,20,21);1H.
What are the key properties of 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride?
4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride has a molecular weight of 350.89 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride is sourced from PubChem (CID 118741935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).