methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate

C23H27ClN2O3 — CID 67442597

IUPACmethyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1)CC(C)(C)C(c1cccc(N3CCOCC3)c1)N2
InChIInChI=1S/C23H27ClN2O3/c1-23(2)14-17-11-16(22(27)28-3)13-19(24)20(17)25-21(23)15-5-4-6-18(12-15)26-7-9-29-10-8-26/h4-6,11-13,21,25H,7-10,14H2,1-3H3
InChIKeyAPGDNVMIGPSUJC-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.70
Rot. Bonds3

About methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate

methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 67442597) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID67442597
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Namemethyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1)CC(C)(C)C(c1cccc(N3CCOCC3)c1)N2
InChIInChI=1S/C23H27ClN2O3/c1-23(2)14-17-11-16(22(27)28-3)13-19(24)20(17)25-21(23)15-5-4-6-18(12-15)26-7-9-29-10-8-26/h4-6,11-13,21,25H,7-10,14H2,1-3H3
InChIKeyAPGDNVMIGPSUJC-UHFFFAOYSA-N
XLogP4.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate 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 methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate (CID 67442597) is methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate is COC(=O)c1cc(Cl)c2c(c1)CC(C)(C)C(c1cccc(N3CCOCC3)c1)N2.
What is the InChIKey of methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is APGDNVMIGPSUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-23(2)14-17-11-16(22(27)28-3)13-19(24)20(17)25-21(23)15-5-4-6-18(12-15)26-7-9-29-10-8-26/h4-6,11-13,21,25H,7-10,14H2,1-3H3.
What are the key properties of methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate?
methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 414.93 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 67442597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).