cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate

C24H33NO2 — CID 7065271

IUPACcis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)[C@@H]1CC(C(=O)Oc2cccc3cccnc23)C[C@H](C(C)(C)C)C1
InChIInChI=1S/C24H33NO2/c1-23(2,3)18-13-17(14-19(15-18)24(4,5)6)22(26)27-20-11-7-9-16-10-8-12-25-21(16)20/h7-12,17-19H,13-15H2,1-6H3/t17?,18-,19+
InChIKeyVNRVPPLCYIPLRF-YQQQUEKLSA-N
MW367.53 g/mol
LogP6.26
Rot. Bonds2

About cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate

cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate (PubChem CID 7065271) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate
PubChem CID7065271
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Namecis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)[C@@H]1CC(C(=O)Oc2cccc3cccnc23)C[C@H](C(C)(C)C)C1
InChIInChI=1S/C24H33NO2/c1-23(2,3)18-13-17(14-19(15-18)24(4,5)6)22(26)27-20-11-7-9-16-10-8-12-25-21(16)20/h7-12,17-19H,13-15H2,1-6H3/t17?,18-,19+
InChIKeyVNRVPPLCYIPLRF-YQQQUEKLSA-N
XLogP6.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

quinolin-8-yl 3-[oxo-[oxo-(3-oxo-3-quinolin-8-yloxypropyl)germyl]oxygermyl]propanoate
CID 11534805
quinolin-8-yl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057277
quinolin-8-yl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057356
diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
2-[methyl(quinolin-8-yloxycarbonyl)amino]acetic acid
CID 116819580
methyl 2,2-dimethyl-3-quinolin-8-yloxypropanoate
CID 79622266
N-tert-butyl-2-quinolin-8-yloxyacetamide
CID 7893996
2-cyclopropyl-2-(methylamino)-3-quinolin-8-yloxypropanoic acid
CID 63921545
quinolin-8-yl 2-ethylhexanoate
CID 163430049
(Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid
CID 174965232
2,2-dimethyl-1-[(3R)-3-quinolin-8-yloxypyrrolidin-1-yl]propan-1-one
CID 124846967
N-(2,2-dimethylpropyl)-2-quinolin-8-yloxyacetamide
CID 99820790

Frequently Asked Questions

What is the IUPAC name of cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate?
The IUPAC name of cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate (CID 7065271) is cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate?
The canonical SMILES for cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate is CC(C)(C)[C@@H]1CC(C(=O)Oc2cccc3cccnc23)C[C@H](C(C)(C)C)C1.
What is the InChIKey of cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate?
The InChIKey is VNRVPPLCYIPLRF-YQQQUEKLSA-N. The full InChI is InChI=1S/C24H33NO2/c1-23(2,3)18-13-17(14-19(15-18)24(4,5)6)22(26)27-20-11-7-9-16-10-8-12-25-21(16)20/h7-12,17-19H,13-15H2,1-6H3/t17?,18-,19+.
What are the key properties of cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate?
cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate has a molecular weight of 367.53 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 7065271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).