[5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate

C27H30N2O5 — CID 23342070

IUPAC[5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(CNC(C)C)OC(=O)C3CCC3)c3ccc(=O)[nH]c23)cc1
InChIInChI=1S/C27H30N2O5/c1-16(2)28-15-23(34-26(31)18-5-4-6-18)20-11-13-22(25-21(20)12-14-24(30)29-25)33-27(32)19-9-7-17(3)8-10-19/h7-14,16,18,23,28H,4-6,15H2,1-3H3,(H,29,30)
InChIKeyKKJYFPOIADHTGX-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.44
Rot. Bonds8

About [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate

[5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate (PubChem CID 23342070) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate
PubChem CID23342070
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name[5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(CNC(C)C)OC(=O)C3CCC3)c3ccc(=O)[nH]c23)cc1
InChIInChI=1S/C27H30N2O5/c1-16(2)28-15-23(34-26(31)18-5-4-6-18)20-11-13-22(25-21(20)12-14-24(30)29-25)33-27(32)19-9-7-17(3)8-10-19/h7-14,16,18,23,28H,4-6,15H2,1-3H3,(H,29,30)
InChIKeyKKJYFPOIADHTGX-UHFFFAOYSA-N
XLogP4.44
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate?
The IUPAC name of [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate (CID 23342070) is [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate.
What is the SMILES notation for [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate?
The canonical SMILES for [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(CNC(C)C)OC(=O)C3CCC3)c3ccc(=O)[nH]c23)cc1.
What is the InChIKey of [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate?
The InChIKey is KKJYFPOIADHTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-16(2)28-15-23(34-26(31)18-5-4-6-18)20-11-13-22(25-21(20)12-14-24(30)29-25)33-27(32)19-9-7-17(3)8-10-19/h7-14,16,18,23,28H,4-6,15H2,1-3H3,(H,29,30).
What are the key properties of [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate?
[5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate has a molecular weight of 462.55 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate is sourced from PubChem (CID 23342070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).