ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate

C25H29NO2 — CID 159936269

IUPACethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Cc2cc(C3=CCCCC3)nc3c2CCC3)cc1
InChIInChI=1S/C25H29NO2/c1-2-28-25(27)16-19-13-11-18(12-14-19)15-21-17-24(20-7-4-3-5-8-20)26-23-10-6-9-22(21)23/h7,11-14,17H,2-6,8-10,15-16H2,1H3
InChIKeyOAHFDMSJTRHEIO-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.22
Rot. Bonds6

About ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate

ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate (PubChem CID 159936269) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate
PubChem CID159936269
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Nameethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Cc2cc(C3=CCCCC3)nc3c2CCC3)cc1
InChIInChI=1S/C25H29NO2/c1-2-28-25(27)16-19-13-11-18(12-14-19)15-21-17-24(20-7-4-3-5-8-20)26-23-10-6-9-22(21)23/h7,11-14,17H,2-6,8-10,15-16H2,1H3
InChIKeyOAHFDMSJTRHEIO-UHFFFAOYSA-N
XLogP5.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(2-cyclopentyloxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]phenyl]acetate
CID 149470316
ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate
CID 118037309
ethyl 2-[4-(1,4-dioxacycloundec-8-en-8-yl)phenyl]acetate
CID 91232285
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride
CID 159596067
benzyl 2-[2-(cyclohexen-1-yl)-5-methyl-1,3-oxazol-4-yl]acetate
CID 10990571
ethyl 2-phenylacetate
CID 7590
ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate
CID 178137636
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 4-chloro-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 167560539
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate (CID 159936269) is ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate is CCOC(=O)Cc1ccc(Cc2cc(C3=CCCCC3)nc3c2CCC3)cc1.
What is the InChIKey of ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate?
The InChIKey is OAHFDMSJTRHEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-2-28-25(27)16-19-13-11-18(12-14-19)15-21-17-24(20-7-4-3-5-8-20)26-23-10-6-9-22(21)23/h7,11-14,17H,2-6,8-10,15-16H2,1H3.
What are the key properties of ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate?
ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate has a molecular weight of 375.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate is sourced from PubChem (CID 159936269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).