1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid

C27H36N2O3 — CID 70497455

IUPAC1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3nc(CN4CC(C(=O)O)C4)cc(C4CC4)c3c2)CC1
InChIInChI=1S/C27H36N2O3/c1-27(2,3)19-6-8-21(9-7-19)32-22-10-11-25-24(13-22)23(17-4-5-17)12-20(28-25)16-29-14-18(15-29)26(30)31/h10-13,17-19,21H,4-9,14-16H2,1-3H3,(H,30,31)
InChIKeyJMDCIPBGGHOZIU-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.61
Rot. Bonds6

About 1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70497455) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70497455
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3nc(CN4CC(C(=O)O)C4)cc(C4CC4)c3c2)CC1
InChIInChI=1S/C27H36N2O3/c1-27(2,3)19-6-8-21(9-7-19)32-22-10-11-25-24(13-22)23(17-4-5-17)12-20(28-25)16-29-14-18(15-29)26(30)31/h10-13,17-19,21H,4-9,14-16H2,1-3H3,(H,30,31)
InChIKeyJMDCIPBGGHOZIU-UHFFFAOYSA-N
XLogP5.61
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid (CID 70497455) is 1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid is CC(C)(C)C1CCC(Oc2ccc3nc(CN4CC(C(=O)O)C4)cc(C4CC4)c3c2)CC1.
What is the InChIKey of 1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is JMDCIPBGGHOZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-27(2,3)19-6-8-21(9-7-19)32-22-10-11-25-24(13-22)23(17-4-5-17)12-20(28-25)16-29-14-18(15-29)26(30)31/h10-13,17-19,21H,4-9,14-16H2,1-3H3,(H,30,31).
What are the key properties of 1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 436.60 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70497455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).