ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate

C33H44N2O4 — CID 51051512

IUPACethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc2nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C33H44N2O4/c1-8-38-30(36)12-10-9-11-24-15-18-28-26(20-24)31(25-16-13-23(4)14-17-25)27(29(35-28)19-22(2)3)21-34-32(37)39-33(5,6)7/h13-18,20,22H,8-12,19,21H2,1-7H3,(H,34,37)
InChIKeyZSPWXDILPCKMDC-UHFFFAOYSA-N
MW532.73 g/mol
LogP7.71
Rot. Bonds11

About ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate

ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate (PubChem CID 51051512) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate
PubChem CID51051512
Molecular FormulaC33H44N2O4
Molecular Weight532.73 g/mol
Exact Mass532.33
IUPAC Nameethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc2nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C33H44N2O4/c1-8-38-30(36)12-10-9-11-24-15-18-28-26(20-24)31(25-16-13-23(4)14-17-25)27(29(35-28)19-22(2)3)21-34-32(37)39-33(5,6)7/h13-18,20,22H,8-12,19,21H2,1-7H3,(H,34,37)
InChIKeyZSPWXDILPCKMDC-UHFFFAOYSA-N
XLogP7.71
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate 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 ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate (CID 51051512) is ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate is CCOC(=O)CCCCc1ccc2nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c3ccc(C)cc3)c2c1.
What is the InChIKey of ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate?
The InChIKey is ZSPWXDILPCKMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-8-38-30(36)12-10-9-11-24-15-18-28-26(20-24)31(25-16-13-23(4)14-17-25)27(29(35-28)19-22(2)3)21-34-32(37)39-33(5,6)7/h13-18,20,22H,8-12,19,21H2,1-7H3,(H,34,37).
What are the key properties of ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate?
ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate has a molecular weight of 532.73 g/mol, XLogP of 7.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate is sourced from PubChem (CID 51051512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).