methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate

C33H28Cl3N3O3 — CID 23532871

IUPACmethyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C33H28Cl3N3O3/c1-42-32(40)26-19-38(17-20-8-3-2-4-9-20)18-25(26)21-14-23(22-10-5-6-11-27(22)34)24-16-37-33(41)39(30(24)15-21)31-28(35)12-7-13-29(31)36/h2-15,25-26H,16-19H2,1H3,(H,37,41)
InChIKeyJIXFNXHZLIEUCL-UHFFFAOYSA-N
MW620.96 g/mol
LogP8.06
Rot. Bonds6

About methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate

methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate (PubChem CID 23532871) has the molecular formula C33H28Cl3N3O3 and a molecular weight of 620.96 g/mol. Its IUPAC name is methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate
PubChem CID23532871
Molecular FormulaC33H28Cl3N3O3
Molecular Weight620.96 g/mol
Exact Mass619.12
IUPAC Namemethyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C33H28Cl3N3O3/c1-42-32(40)26-19-38(17-20-8-3-2-4-9-20)18-25(26)21-14-23(22-10-5-6-11-27(22)34)24-16-37-33(41)39(30(24)15-21)31-28(35)12-7-13-29(31)36/h2-15,25-26H,16-19H2,1H3,(H,37,41)
InChIKeyJIXFNXHZLIEUCL-UHFFFAOYSA-N
XLogP8.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate 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 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate
CID 23532892
methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate
CID 23532895
methyl (3R)-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazolin-7-yl]-1-prop-2-enylpyrrolidine-3-carboxylate
CID 59067103
5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
CID 23532821
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
CID 23532773
5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
CID 23532826
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
CID 59067148
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one
CID 59067106
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate (CID 23532871) is methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2ccccc2)CC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate?
The InChIKey is JIXFNXHZLIEUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl3N3O3/c1-42-32(40)26-19-38(17-20-8-3-2-4-9-20)18-25(26)21-14-23(22-10-5-6-11-27(22)34)24-16-37-33(41)39(30(24)15-21)31-28(35)12-7-13-29(31)36/h2-15,25-26H,16-19H2,1H3,(H,37,41).
What are the key properties of methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate?
methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate has a molecular weight of 620.96 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 23532871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).