2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone

C18H27N3O2 — CID 134709766

IUPAC2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1C[C@@H](Cc2ccccn2)[C@H](O)C1
InChIInChI=1S/C18H27N3O2/c22-17-13-21(12-15(17)11-16-7-3-4-8-19-16)18(23)14-20-9-5-1-2-6-10-20/h3-4,7-8,15,17,22H,1-2,5-6,9-14H2/t15-,17-/m1/s1
InChIKeyLQHQQFHAEMQOPB-NVXWUHKLSA-N
MW317.43 g/mol
LogP1.32
Rot. Bonds4

About 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone

2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 134709766) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID134709766
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1C[C@@H](Cc2ccccn2)[C@H](O)C1
InChIInChI=1S/C18H27N3O2/c22-17-13-21(12-15(17)11-16-7-3-4-8-19-16)18(23)14-20-9-5-1-2-6-10-20/h3-4,7-8,15,17,22H,1-2,5-6,9-14H2/t15-,17-/m1/s1
InChIKeyLQHQQFHAEMQOPB-NVXWUHKLSA-N
XLogP1.32
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134703010
2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 155503636
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 134702629
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794
(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135103697
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707001
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 155503769
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 134703358
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 134701603
1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 135096170
1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 135091327

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone (CID 134709766) is 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(CN1CCCCCC1)N1C[C@@H](Cc2ccccn2)[C@H](O)C1.
What is the InChIKey of 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LQHQQFHAEMQOPB-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H27N3O2/c22-17-13-21(12-15(17)11-16-7-3-4-8-19-16)18(23)14-20-9-5-1-2-6-10-20/h3-4,7-8,15,17,22H,1-2,5-6,9-14H2/t15-,17-/m1/s1.
What are the key properties of 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 317.43 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134709766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).