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

C27H37NO2 — CID 134913236

IUPAC(1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCOc1ccc(C[C@@H]2c3ccccc3CCN2C(C)(C)[C@H]2CC[C@H](C)C[C@@H]2O)cc1
InChIInChI=1S/C27H37NO2/c1-19-9-14-24(26(29)17-19)27(2,3)28-16-15-21-7-5-6-8-23(21)25(28)18-20-10-12-22(30-4)13-11-20/h5-8,10-13,19,24-26,29H,9,14-18H2,1-4H3/t19-,24-,25+,26-/m0/s1
InChIKeyQMTTZRPHOAMVHS-XSGUUIGASA-N
MW407.60 g/mol
LogP5.41
Rot. Bonds5

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

(1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 134913236) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID134913236
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCOc1ccc(C[C@@H]2c3ccccc3CCN2C(C)(C)[C@H]2CC[C@H](C)C[C@@H]2O)cc1
InChIInChI=1S/C27H37NO2/c1-19-9-14-24(26(29)17-19)27(2,3)28-16-15-21-7-5-6-8-23(21)25(28)18-20-10-12-22(30-4)13-11-20/h5-8,10-13,19,24-26,29H,9,14-18H2,1-4H3/t19-,24-,25+,26-/m0/s1
InChIKeyQMTTZRPHOAMVHS-XSGUUIGASA-N
XLogP5.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol (CID 134913236) is (1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol is COc1ccc(C[C@@H]2c3ccccc3CCN2C(C)(C)[C@H]2CC[C@H](C)C[C@@H]2O)cc1.
What is the InChIKey of (1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is QMTTZRPHOAMVHS-XSGUUIGASA-N. The full InChI is InChI=1S/C27H37NO2/c1-19-9-14-24(26(29)17-19)27(2,3)28-16-15-21-7-5-6-8-23(21)25(28)18-20-10-12-22(30-4)13-11-20/h5-8,10-13,19,24-26,29H,9,14-18H2,1-4H3/t19-,24-,25+,26-/m0/s1.
What are the key properties of (1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
(1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 407.60 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-[2-[(1R)-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 134913236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).