2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone

C16H21NO — CID 65319775

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
SMILESO=C(CN1CCCC2CCCC21)c1ccccc1
InChIInChI=1S/C16H21NO/c18-16(14-6-2-1-3-7-14)12-17-11-5-9-13-8-4-10-15(13)17/h1-3,6-7,13,15H,4-5,8-12H2
InChIKeyNGTMLMVNYZWPNV-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.13
Rot. Bonds3

About 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone (PubChem CID 65319775) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
PubChem CID65319775
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
SMILESO=C(CN1CCCC2CCCC21)c1ccccc1
InChIInChI=1S/C16H21NO/c18-16(14-6-2-1-3-7-14)12-17-11-5-9-13-8-4-10-15(13)17/h1-3,6-7,13,15H,4-5,8-12H2
InChIKeyNGTMLMVNYZWPNV-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 65319733
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)ethanone
CID 43228898
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
CID 62613737
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 65319975
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 65324305
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
CID 43228918
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(1-benzofuran-3-yl)ethanone
CID 65320067
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-thiophen-2-ylethanone
CID 43228899
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209
1-phenacylpiperidine-2-carboxamide
CID 60681003
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 65319921

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone (CID 65319775) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone is O=C(CN1CCCC2CCCC21)c1ccccc1.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone?
The InChIKey is NGTMLMVNYZWPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c18-16(14-6-2-1-3-7-14)12-17-11-5-9-13-8-4-10-15(13)17/h1-3,6-7,13,15H,4-5,8-12H2.
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone has a molecular weight of 243.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone is sourced from PubChem (CID 65319775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).