[5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid

C26H30N2O3 — CID 118419963

IUPAC[5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(COc1ccc(-c2ccnc3ccccc23)cc1C1CC1)CC(C)(C)NC(=O)O
InChIInChI=1S/C26H30N2O3/c1-17(15-26(2,3)28-25(29)30)16-31-24-11-10-19(14-22(24)18-8-9-18)20-12-13-27-23-7-5-4-6-21(20)23/h4-7,10-14,17-18,28H,8-9,15-16H2,1-3H3,(H,29,30)
InChIKeyLPTJGDRCRNYFCY-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.23
Rot. Bonds8

About [5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid

[5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 118419963) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is [5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID118419963
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name[5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(COc1ccc(-c2ccnc3ccccc23)cc1C1CC1)CC(C)(C)NC(=O)O
InChIInChI=1S/C26H30N2O3/c1-17(15-26(2,3)28-25(29)30)16-31-24-11-10-19(14-22(24)18-8-9-18)20-12-13-27-23-7-5-4-6-21(20)23/h4-7,10-14,17-18,28H,8-9,15-16H2,1-3H3,(H,29,30)
InChIKeyLPTJGDRCRNYFCY-UHFFFAOYSA-N
XLogP6.23
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid (CID 118419963) is [5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid is CC(COc1ccc(-c2ccnc3ccccc23)cc1C1CC1)CC(C)(C)NC(=O)O.
What is the InChIKey of [5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is LPTJGDRCRNYFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-17(15-26(2,3)28-25(29)30)16-31-24-11-10-19(14-22(24)18-8-9-18)20-12-13-27-23-7-5-4-6-21(20)23/h4-7,10-14,17-18,28H,8-9,15-16H2,1-3H3,(H,29,30).
What are the key properties of [5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid?
[5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 418.54 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118419963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).