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

C37H34Cl3N3O4 — CID 59067103

IUPACmethyl (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
SMILESC=CCN1CC(c2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)N(Cc2ccc(OC)cc2)C3)[C@@H](C(=O)OC)C1
InChIInChI=1S/C37H34Cl3N3O4/c1-4-16-41-20-28(30(21-41)36(44)47-3)24-17-27(26-8-5-6-9-31(26)38)29-22-42(19-23-12-14-25(46-2)15-13-23)37(45)43(34(29)18-24)35-32(39)10-7-11-33(35)40/h4-15,17-18,28,30H,1,16,19-22H2,2-3H3/t28?,30-/m0/s1
InChIKeyCNXXXSMNFZMXMF-TXDWVUBVSA-N
MW691.06 g/mol
LogP8.97
Rot. Bonds9

About 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

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 (PubChem CID 59067103) has the molecular formula C37H34Cl3N3O4 and a molecular weight of 691.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59067103
Molecular FormulaC37H34Cl3N3O4
Molecular Weight691.06 g/mol
Exact Mass689.16
IUPAC Namemethyl (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
SMILESC=CCN1CC(c2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)N(Cc2ccc(OC)cc2)C3)[C@@H](C(=O)OC)C1
InChIInChI=1S/C37H34Cl3N3O4/c1-4-16-41-20-28(30(21-41)36(44)47-3)24-17-27(26-8-5-6-9-31(26)38)29-22-42(19-23-12-14-25(46-2)15-13-23)37(45)43(34(29)18-24)35-32(39)10-7-11-33(35)40/h4-15,17-18,28,30H,1,16,19-22H2,2-3H3/t28?,30-/m0/s1
InChIKeyCNXXXSMNFZMXMF-TXDWVUBVSA-N
XLogP8.97
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.06
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1CC(c2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)N(Cc2ccc(OC)cc2)C3)[C@@H](C(=O)OC)C1.
What is the InChIKey of 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?
The InChIKey is CNXXXSMNFZMXMF-TXDWVUBVSA-N. The full InChI is InChI=1S/C37H34Cl3N3O4/c1-4-16-41-20-28(30(21-41)36(44)47-3)24-17-27(26-8-5-6-9-31(26)38)29-22-42(19-23-12-14-25(46-2)15-13-23)37(45)43(34(29)18-24)35-32(39)10-7-11-33(35)40/h4-15,17-18,28,30H,1,16,19-22H2,2-3H3/t28?,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 691.06 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59067103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).