1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one

C31H48N2O2 — CID 59396586

About 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one (PubChem CID 59396586) has the molecular formula C31H48N2O2 and a molecular weight of 480.74 g/mol. Its IUPAC name is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one.

Molecular Properties

• Compound Name: 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one
• PubChem CID: 59396586
• Molecular Formula: C31H48N2O2
• Molecular Weight: 480.74 g/mol
• Exact Mass: 480.37
• IUPAC Name: 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one
• SMILES: O=C(CCN(C[C@@H]1CCCC[C@H]1O)C1CCCCC1)N1CCc2ccccc2C1C1CCCCC1
• InChI: InChI=1S/C31H48N2O2/c34-29-18-10-8-14-26(29)23-32(27-15-5-2-6-16-27)21-20-30(35)33-22-19-24-11-7-9-17-28(24)31(33)25-12-3-1-4-13-25/h7,9,11,17,25-27,29,31,34H,1-6,8,10,12-16,18-23H2/t26-,29+,31?/m0/s1
• InChIKey: DMVNQWOKDYXLPC-MVHRCATFSA-N
• XLogP: 6.27
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.74
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one?

The IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one (CID 59396586) is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one.

What is the SMILES notation for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one?

The canonical SMILES for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one is O=C(CCN(C[C@@H]1CCCC[C@H]1O)C1CCCCC1)N1CCc2ccccc2C1C1CCCCC1.

What is the InChIKey of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one?

The InChIKey is DMVNQWOKDYXLPC-MVHRCATFSA-N. The full InChI is InChI=1S/C31H48N2O2/c34-29-18-10-8-14-26(29)23-32(27-15-5-2-6-16-27)21-20-30(35)33-22-19-24-11-7-9-17-28(24)31(33)25-12-3-1-4-13-25/h7,9,11,17,25-27,29,31,34H,1-6,8,10,12-16,18-23H2/t26-,29+,31?/m0/s1.

What are the key properties of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one?

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one has a molecular weight of 480.74 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one is sourced from PubChem (CID 59396586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).