methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H29ClN2O5 — CID 57065877

IUPACmethyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)CCCN2C(=O)c1ccccc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H29ClN2O5/c1-25(2,3)33-24(31)27-20(23(30)32-4)15-16-11-12-21-17(14-16)8-7-13-28(21)22(29)18-9-5-6-10-19(18)26/h5-6,9-12,14,20H,7-8,13,15H2,1-4H3,(H,27,31)
InChIKeyVAMBITXEJQKVES-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.54
Rot. Bonds5

About methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 57065877) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID57065877
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Namemethyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)CCCN2C(=O)c1ccccc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H29ClN2O5/c1-25(2,3)33-24(31)27-20(23(30)32-4)15-16-11-12-21-17(14-16)8-7-13-28(21)22(29)18-9-5-6-10-19(18)26/h5-6,9-12,14,20H,7-8,13,15H2,1-4H3,(H,27,31)
InChIKeyVAMBITXEJQKVES-UHFFFAOYSA-N
XLogP4.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[1-(2,6-dichlorobenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68842560
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
CID 156857843
methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238814
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 87720808
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102588447
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propyl-2,3-dihydroindol-5-yl)propanoic acid
CID 170881630
tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131729799
methyl (2R)-3-(3-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129196913
tert-butyl 6-(2-aminopropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469487
methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate
CID 87596687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 57065877) is methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc2c(c1)CCCN2C(=O)c1ccccc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VAMBITXEJQKVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-25(2,3)33-24(31)27-20(23(30)32-4)15-16-11-12-21-17(14-16)8-7-13-28(21)22(29)18-9-5-6-10-19(18)26/h5-6,9-12,14,20H,7-8,13,15H2,1-4H3,(H,27,31).
What are the key properties of methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 472.97 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 57065877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).