[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

C30H35NO6 — CID 51669994

IUPAC[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3ccccc3n2)cc1OC
InChIInChI=1S/C30H35NO6/c1-18(2)21-12-10-19(3)14-27(21)37-29(32)17-36-30(33)23-16-25(31-24-9-7-6-8-22(23)24)20-11-13-26(34-4)28(15-20)35-5/h6-9,11,13,15-16,18-19,21,27H,10,12,14,17H2,1-5H3/t19-,21+,27-/m1/s1
InChIKeyCMENTJBMRKZUNF-WXJXEWBDSA-N
MW505.61 g/mol
LogP6.08
Rot. Bonds8

About [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 51669994) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
PubChem CID51669994
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3ccccc3n2)cc1OC
InChIInChI=1S/C30H35NO6/c1-18(2)21-12-10-19(3)14-27(21)37-29(32)17-36-30(33)23-16-25(31-24-9-7-6-8-22(23)24)20-11-13-26(34-4)28(15-20)35-5/h6-9,11,13,15-16,18-19,21,27H,10,12,14,17H2,1-5H3/t19-,21+,27-/m1/s1
InChIKeyCMENTJBMRKZUNF-WXJXEWBDSA-N
XLogP6.08
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4003507
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 7417732
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 25372972
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate
CID 3672460
cyclohexyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 23823125
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 51695382
[(2S)-oxolan-2-yl]methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 39902956
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2458555

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (CID 51669994) is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3ccccc3n2)cc1OC.
What is the InChIKey of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is CMENTJBMRKZUNF-WXJXEWBDSA-N. The full InChI is InChI=1S/C30H35NO6/c1-18(2)21-12-10-19(3)14-27(21)37-29(32)17-36-30(33)23-16-25(31-24-9-7-6-8-22(23)24)20-11-13-26(34-4)28(15-20)35-5/h6-9,11,13,15-16,18-19,21,27H,10,12,14,17H2,1-5H3/t19-,21+,27-/m1/s1.
What are the key properties of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 51669994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).