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

C25H33NO — CID 134913596

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

(1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol (PubChem CID 134913596) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is (1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
• PubChem CID: 134913596
• Molecular Formula: C25H33NO
• Molecular Weight: 363.55 g/mol
• Exact Mass: 363.26
• IUPAC Name: (1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
• SMILES: C[C@H]1CC[C@H](C(C)(C)N2CCc3ccccc3[C@H]2c2ccccc2)[C@@H](O)C1
• InChI: InChI=1S/C25H33NO/c1-18-13-14-22(23(27)17-18)25(2,3)26-16-15-19-9-7-8-12-21(19)24(26)20-10-5-4-6-11-20/h4-12,18,22-24,27H,13-17H2,1-3H3/t18-,22-,23-,24+/m0/s1
• InChIKey: GZMCQWJJUOFUIN-ZQAWKMMESA-N
• XLogP: 5.21
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol?

The IUPAC name of (1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol (CID 134913596) is (1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-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-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol?

The canonical SMILES for (1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-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]2c2ccccc2)[C@@H](O)C1.

What is the InChIKey of (1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol?

The InChIKey is GZMCQWJJUOFUIN-ZQAWKMMESA-N. The full InChI is InChI=1S/C25H33NO/c1-18-13-14-22(23(27)17-18)25(2,3)26-16-15-19-9-7-8-12-21(19)24(26)20-10-5-4-6-11-20/h4-12,18,22-24,27H,13-17H2,1-3H3/t18-,22-,23-,24+/m0/s1.

What are the key properties of (1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol?

(1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol has a molecular weight of 363.55 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 134913596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).