[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone

C22H34N4O3 — CID 165426775

IUPAC[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
SMILESN[C@H]1CC[C@@H](C(=O)N2CCC(O)(c3cccnc3)CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C22H34N4O3/c23-19-4-3-17(15-26(16-19)20-5-12-29-13-6-20)21(27)25-10-7-22(28,8-11-25)18-2-1-9-24-14-18/h1-2,9,14,17,19-20,28H,3-8,10-13,15-16,23H2/t17-,19+/m1/s1
InChIKeyWBKRACDJBNUNPM-MJGOQNOKSA-N
MW402.54 g/mol
LogP1.11
Rot. Bonds3

About [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone

[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 165426775) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID165426775
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
SMILESN[C@H]1CC[C@@H](C(=O)N2CCC(O)(c3cccnc3)CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C22H34N4O3/c23-19-4-3-17(15-26(16-19)20-5-12-29-13-6-20)21(27)25-10-7-22(28,8-11-25)18-2-1-9-24-14-18/h1-2,9,14,17,19-20,28H,3-8,10-13,15-16,23H2/t17-,19+/m1/s1
InChIKeyWBKRACDJBNUNPM-MJGOQNOKSA-N
XLogP1.11
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

4-[(3R)-3-aminopyrrolidin-1-yl]-1-pyridin-3-ylcyclohexan-1-ol
CID 141093156
cyclobutyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 95833425
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 165417585
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[(3R)-oxolan-3-yl]ethanone
CID 126441295
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 165422291
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 166599391
N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide
CID 171915575
(4S)-1-tert-butyl-4-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 97112054
1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone
CID 95827555
(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-[(2S)-2-methyloxolan-2-yl]methanone
CID 126432712
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-3-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 97197401
(4S)-4-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 97117430

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone (CID 165426775) is [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone is N[C@H]1CC[C@@H](C(=O)N2CCC(O)(c3cccnc3)CC2)CN(C2CCOCC2)C1.
What is the InChIKey of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is WBKRACDJBNUNPM-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H34N4O3/c23-19-4-3-17(15-26(16-19)20-5-12-29-13-6-20)21(27)25-10-7-22(28,8-11-25)18-2-1-9-24-14-18/h1-2,9,14,17,19-20,28H,3-8,10-13,15-16,23H2/t17-,19+/m1/s1.
What are the key properties of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 402.54 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 165426775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).