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

C30H28Cl3N3O3 — CID 23532892

IUPACmethyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(CC2CC2)CC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C30H28Cl3N3O3/c1-39-29(37)23-16-35(14-17-9-10-17)15-22(23)18-11-20(19-5-2-3-6-24(19)31)21-13-34-30(38)36(27(21)12-18)28-25(32)7-4-8-26(28)33/h2-8,11-12,17,22-23H,9-10,13-16H2,1H3,(H,34,38)
InChIKeyYGYVGJZBBQWLJA-UHFFFAOYSA-N
MW584.93 g/mol
LogP7.27
Rot. Bonds6

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

methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate (PubChem CID 23532892) has the molecular formula C30H28Cl3N3O3 and a molecular weight of 584.93 g/mol. Its IUPAC name is methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate
PubChem CID23532892
Molecular FormulaC30H28Cl3N3O3
Molecular Weight584.93 g/mol
Exact Mass583.12
IUPAC Namemethyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(CC2CC2)CC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C30H28Cl3N3O3/c1-39-29(37)23-16-35(14-17-9-10-17)15-22(23)18-11-20(19-5-2-3-6-24(19)31)21-13-34-30(38)36(27(21)12-18)28-25(32)7-4-8-26(28)33/h2-8,11-12,17,22-23H,9-10,13-16H2,1H3,(H,34,38)
InChIKeyYGYVGJZBBQWLJA-UHFFFAOYSA-N
XLogP7.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate (CID 23532892) is methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate is COC(=O)C1CN(CC2CC2)CC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is YGYVGJZBBQWLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl3N3O3/c1-39-29(37)23-16-35(14-17-9-10-17)15-22(23)18-11-20(19-5-2-3-6-24(19)31)21-13-34-30(38)36(27(21)12-18)28-25(32)7-4-8-26(28)33/h2-8,11-12,17,22-23H,9-10,13-16H2,1H3,(H,34,38).
What are the key properties of methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate?
methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 584.93 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]-1-(cyclopropylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23532892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).