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

C26H22Cl3N3O3 — CID 23532895

IUPACmethyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C26H22Cl3N3O3/c1-35-25(33)19-12-30-11-17(19)14-9-16(15-5-2-3-6-20(15)27)18-13-31-26(34)32(23(18)10-14)24-21(28)7-4-8-22(24)29/h2-10,17,19,30H,11-13H2,1H3,(H,31,34)
InChIKeyKUXUUTMHTBRKFW-UHFFFAOYSA-N
MW530.84 g/mol
LogP6.15
Rot. Bonds4

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

methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate (PubChem CID 23532895) has the molecular formula C26H22Cl3N3O3 and a molecular weight of 530.84 g/mol. Its IUPAC name is methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate
PubChem CID23532895
Molecular FormulaC26H22Cl3N3O3
Molecular Weight530.84 g/mol
Exact Mass529.07
IUPAC Namemethyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C26H22Cl3N3O3/c1-35-25(33)19-12-30-11-17(19)14-9-16(15-5-2-3-6-20(15)27)18-13-31-26(34)32(23(18)10-14)24-21(28)7-4-8-22(24)29/h2-10,17,19,30H,11-13H2,1H3,(H,31,34)
InChIKeyKUXUUTMHTBRKFW-UHFFFAOYSA-N
XLogP6.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 56.15
H-Bond Donors ≤ 52
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]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate (CID 23532895) is methyl 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 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate is COC(=O)C1CNCC1c1cc(-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]pyrrolidine-3-carboxylate?
The InChIKey is KUXUUTMHTBRKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O3/c1-35-25(33)19-12-30-11-17(19)14-9-16(15-5-2-3-6-20(15)27)18-13-31-26(34)32(23(18)10-14)24-21(28)7-4-8-22(24)29/h2-10,17,19,30H,11-13H2,1H3,(H,31,34).
What are the key properties of methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate?
methyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate has a molecular weight of 530.84 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 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]pyrrolidine-3-carboxylate is sourced from PubChem (CID 23532895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).