(1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol

C27H37NO2 — CID 134913597

IUPAC(1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
SMILESC[C@H]1CC[C@H](C(C)(C)N2CCc3ccccc3[C@H]2COCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C27H37NO2/c1-20-13-14-24(26(29)17-20)27(2,3)28-16-15-22-11-7-8-12-23(22)25(28)19-30-18-21-9-5-4-6-10-21/h4-12,20,24-26,29H,13-19H2,1-3H3/t20-,24-,25+,26-/m0/s1
InChIKeyOMCWCCDGYKNQIU-JTMVAAEOSA-N
MW407.60 g/mol
LogP5.38
Rot. Bonds6

About (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol

(1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol (PubChem CID 134913597) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
PubChem CID134913597
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
SMILESC[C@H]1CC[C@H](C(C)(C)N2CCc3ccccc3[C@H]2COCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C27H37NO2/c1-20-13-14-24(26(29)17-20)27(2,3)28-16-15-22-11-7-8-12-23(22)25(28)19-30-18-21-9-5-4-6-10-21/h4-12,20,24-26,29H,13-19H2,1-3H3/t20-,24-,25+,26-/m0/s1
InChIKeyOMCWCCDGYKNQIU-JTMVAAEOSA-N
XLogP5.38
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol with MolForge

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Related Compounds

(+/-)-2-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-yl]-2-phenyl-ethanol
CID 10862638
2-(1'-Benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol
CID 11013162
(1'-Benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)methanol
CID 11110106
2-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-ylmethyl]-1,2,3,4-tetrahydro-naphthalen-1-ol
CID 44278536
(1R,2S)-2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 44278561
(R)-2-(1''-benzylspiro[isochroman-1,4''-piperidine]-3-yl)ethanol
CID 49798663
(S)-2-(1''-benzylspiro[isochroman-1,4''-piperidine]-3-yl)ethanol
CID 49798664
2-[1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]ethanol
CID 53323058
(1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
CID 122181179
1-(benzyloxy)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol hydrochloride
CID 2882944
1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 4963217
EP-2306 free base
CID 9863676

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol?
The IUPAC name of (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol (CID 134913597) is (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol.
What is the SMILES notation for (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol?
The canonical SMILES for (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol is C[C@H]1CC[C@H](C(C)(C)N2CCc3ccccc3[C@H]2COCc2ccccc2)[C@@H](O)C1.
What is the InChIKey of (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol?
The InChIKey is OMCWCCDGYKNQIU-JTMVAAEOSA-N. The full InChI is InChI=1S/C27H37NO2/c1-20-13-14-24(26(29)17-20)27(2,3)28-16-15-22-11-7-8-12-23(22)25(28)19-30-18-21-9-5-4-6-10-21/h4-12,20,24-26,29H,13-19H2,1-3H3/t20-,24-,25+,26-/m0/s1.
What are the key properties of (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol?
(1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol has a molecular weight of 407.60 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 134913597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).