trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid

C27H38N2O3 — CID 70497622

IUPACtrans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3nc(CN[C@H]4CCCCC4C(=O)O)ccc3c2)CC1
InChIInChI=1S/C27H38N2O3/c1-27(2,3)19-9-12-21(13-10-19)32-22-14-15-24-18(16-22)8-11-20(29-24)17-28-25-7-5-4-6-23(25)26(30)31/h8,11,14-16,19,21,23,25,28H,4-7,9-10,12-13,17H2,1-3H3,(H,30,31)/t19?,21?,23?,25-/m0/s1
InChIKeyKTOFPEMPJSERMG-YDYUVJNCSA-N
MW438.61 g/mol
LogP5.95
Rot. Bonds6

About trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 70497622) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID70497622
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Nametrans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3nc(CN[C@H]4CCCCC4C(=O)O)ccc3c2)CC1
InChIInChI=1S/C27H38N2O3/c1-27(2,3)19-9-12-21(13-10-19)32-22-14-15-24-18(16-22)8-11-20(29-24)17-28-25-7-5-4-6-23(25)26(30)31/h8,11,14-16,19,21,23,25,28H,4-7,9-10,12-13,17H2,1-3H3,(H,30,31)/t19?,21?,23?,25-/m0/s1
InChIKeyKTOFPEMPJSERMG-YDYUVJNCSA-N
XLogP5.95
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 73052786
[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate
CID 122471506
2-[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]propan-2-amine
CID 70497244
4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 73052163
2-amino-2-[6-(4-tert-butylcyclohexyl)oxyquinazolin-2-yl]propan-1-ol
CID 68605408
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid
CID 70498486
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]propanoic acid
CID 51002209
3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid
CID 70496663
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid
CID 51002210
1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid
CID 70497455
methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate
CID 70498365
(R)-N-[1-[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 86668426

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid (CID 70497622) is trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(Oc2ccc3nc(CN[C@H]4CCCCC4C(=O)O)ccc3c2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KTOFPEMPJSERMG-YDYUVJNCSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-27(2,3)19-9-12-21(13-10-19)32-22-14-15-24-18(16-22)8-11-20(29-24)17-28-25-7-5-4-6-23(25)26(30)31/h8,11,14-16,19,21,23,25,28H,4-7,9-10,12-13,17H2,1-3H3,(H,30,31)/t19?,21?,23?,25-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 438.61 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70497622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).