cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C28H36N2O3 — CID 18172467

IUPACcyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CCCCC1)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C28H36N2O3/c31-24-10-13-26-23(20-24)14-17-30(28(32)22-6-2-1-3-7-22)27(26)21-8-11-25(12-9-21)33-19-18-29-15-4-5-16-29/h8-13,20,22,27,31H,1-7,14-19H2
InChIKeyYUFVDQHWOQGYMS-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.92
Rot. Bonds6

About cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 18172467) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID18172467
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Namecyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CCCCC1)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C28H36N2O3/c31-24-10-13-26-23(20-24)14-17-30(28(32)22-6-2-1-3-7-22)27(26)21-8-11-25(12-9-21)33-19-18-29-15-4-5-16-29/h8-13,20,22,27,31H,1-7,14-19H2
InChIKeyYUFVDQHWOQGYMS-UHFFFAOYSA-N
XLogP4.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104
(1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol
CID 10434170
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070072
(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 11070823
(5R,6S)-5-[4-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 159186337
2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 145380067
(8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 22096316
2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol
CID 134501688
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92988406
cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 69314460

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 18172467) is cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(C1CCCCC1)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is YUFVDQHWOQGYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c31-24-10-13-26-23(20-24)14-17-30(28(32)22-6-2-1-3-7-22)27(26)21-8-11-25(12-9-21)33-19-18-29-15-4-5-16-29/h8-13,20,22,27,31H,1-7,14-19H2.
What are the key properties of cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 448.61 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 18172467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).