(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride

C27H38ClNO2 — CID 53348514

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride
SMILESCC1CCC(C(C)C)C(OC(=O)CC2NC(C)(C)Cc3c2ccc2ccccc32)C1.Cl
InChIInChI=1S/C27H37NO2.ClH/c1-17(2)20-12-10-18(3)14-25(20)30-26(29)15-24-22-13-11-19-8-6-7-9-21(19)23(22)16-27(4,5)28-24;/h6-9,11,13,17-18,20,24-25,28H,10,12,14-16H2,1-5H3;1H
InChIKeyILQZDGISLFOZQM-UHFFFAOYSA-N
MW444.06 g/mol
LogP6.62
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride

(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride (PubChem CID 53348514) has the molecular formula C27H38ClNO2 and a molecular weight of 444.06 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride
PubChem CID53348514
Molecular FormulaC27H38ClNO2
Molecular Weight444.06 g/mol
Exact Mass443.26
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride
SMILESCC1CCC(C(C)C)C(OC(=O)CC2NC(C)(C)Cc3c2ccc2ccccc32)C1.Cl
InChIInChI=1S/C27H37NO2.ClH/c1-17(2)20-12-10-18(3)14-25(20)30-26(29)15-24-22-13-11-19-8-6-7-9-21(19)23(22)16-27(4,5)28-24;/h6-9,11,13,17-18,20,24-25,28H,10,12,14-16H2,1-5H3;1H
InChIKeyILQZDGISLFOZQM-UHFFFAOYSA-N
XLogP6.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.06
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 12939040
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate
CID 10767216
4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinoline;hydrochloride
CID 17387207
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-naphthalen-2-ylmethylidene]tungsten
CID 11135871
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride (CID 53348514) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride is CC1CCC(C(C)C)C(OC(=O)CC2NC(C)(C)Cc3c2ccc2ccccc32)C1.Cl.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride?
The InChIKey is ILQZDGISLFOZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2.ClH/c1-17(2)20-12-10-18(3)14-25(20)30-26(29)15-24-22-13-11-19-8-6-7-9-21(19)23(22)16-27(4,5)28-24;/h6-9,11,13,17-18,20,24-25,28H,10,12,14-16H2,1-5H3;1H.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride has a molecular weight of 444.06 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride is sourced from PubChem (CID 53348514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).