3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide

C22H28BrNO — CID 173433934

IUPAC3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
SMILESBr.Oc1cccc(C23CCCC2CN(CCc2ccccc2)CC3)c1
InChIInChI=1S/C22H27NO.BrH/c24-21-10-4-8-19(16-21)22-12-5-9-20(22)17-23(15-13-22)14-11-18-6-2-1-3-7-18;/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2;1H
InChIKeyDUUGVMHVEIQHLM-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.96
Rot. Bonds4

About 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide

3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide (PubChem CID 173433934) has the molecular formula C22H28BrNO and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide.

Molecular Properties

Compound Name3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
PubChem CID173433934
Molecular FormulaC22H28BrNO
Molecular Weight402.38 g/mol
Exact Mass401.14
IUPAC Name3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
SMILESBr.Oc1cccc(C23CCCC2CN(CCc2ccccc2)CC3)c1
InChIInChI=1S/C22H27NO.BrH/c24-21-10-4-8-19(16-21)22-12-5-9-20(22)17-23(15-13-22)14-11-18-6-2-1-3-7-18;/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2;1H
InChIKeyDUUGVMHVEIQHLM-UHFFFAOYSA-N
XLogP4.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide with MolForge

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Related Compounds

3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
3-[(1R,5R)-9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]phenol
CID 170906272
3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771773
3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
CID 173446342
3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
CID 57274064
3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
CID 21330537
3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
CID 19435441
3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 46877850

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide?
The IUPAC name of 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide (CID 173433934) is 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide.
What is the SMILES notation for 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide?
The canonical SMILES for 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide is Br.Oc1cccc(C23CCCC2CN(CCc2ccccc2)CC3)c1.
What is the InChIKey of 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide?
The InChIKey is DUUGVMHVEIQHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.BrH/c24-21-10-4-8-19(16-21)22-12-5-9-20(22)17-23(15-13-22)14-11-18-6-2-1-3-7-18;/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2;1H.
What are the key properties of 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide?
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide has a molecular weight of 402.38 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide is sourced from PubChem (CID 173433934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).