3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one

C18H23NO3 — CID 78791105

IUPAC3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one
SMILESCCC1CCCCN1C(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H23NO3/c1-3-14-9-6-7-11-19(14)17(21)18(2)12-13-8-4-5-10-15(13)16(20)22-18/h4-5,8,10,14H,3,6-7,9,11-12H2,1-2H3
InChIKeyIBFNRTKVKSWGKJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.95
Rot. Bonds2

About 3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one

3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one (PubChem CID 78791105) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one
PubChem CID78791105
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one
SMILESCCC1CCCCN1C(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H23NO3/c1-3-14-9-6-7-11-19(14)17(21)18(2)12-13-8-4-5-10-15(13)16(20)22-18/h4-5,8,10,14H,3,6-7,9,11-12H2,1-2H3
InChIKeyIBFNRTKVKSWGKJ-UHFFFAOYSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylpiperidin-1-yl)-(1-phenylcyclobutyl)methanone
CID 110487740
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
CID 55610166
[1-(2-ethylpiperidine-1-carbonyl)cyclopropyl]-(2-ethylpiperidin-1-yl)methanone
CID 108980012
3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
CID 55881647
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
(4-benzylpiperidin-1-yl)-[1-(2-ethylpiperidine-1-carbonyl)cyclopropyl]methanone
CID 108979977
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
(2-ethylazepan-1-yl)-(2-hydroxyphenyl)methanone
CID 112692526
[1-(2-ethylpiperidine-1-carbonyl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 108978161
N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-ethylpiperidine-1-carboxamide
CID 108889482

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one?
The IUPAC name of 3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one (CID 78791105) is 3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for 3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one?
The canonical SMILES for 3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one is CCC1CCCCN1C(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one?
The InChIKey is IBFNRTKVKSWGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-14-9-6-7-11-19(14)17(21)18(2)12-13-8-4-5-10-15(13)16(20)22-18/h4-5,8,10,14H,3,6-7,9,11-12H2,1-2H3.
What are the key properties of 3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one?
3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one has a molecular weight of 301.39 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 78791105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).