5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one

C28H26Cl3N3O — CID 59067112

IUPAC5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
SMILESC[C@H]1CN(C2CC2)CC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C28H26Cl3N3O/c1-16-14-33(18-9-10-18)15-22(16)17-11-20(19-5-2-3-6-23(19)29)21-13-32-28(35)34(26(21)12-17)27-24(30)7-4-8-25(27)31/h2-8,11-12,16,18,22H,9-10,13-15H2,1H3,(H,32,35)/t16-,22?/m0/s1
InChIKeyRMNRCDFSEUUILI-CISYCMJJSA-N
MW526.90 g/mol
LogP7.87
Rot. Bonds4

About 5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (PubChem CID 59067112) has the molecular formula C28H26Cl3N3O and a molecular weight of 526.90 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
PubChem CID59067112
Molecular FormulaC28H26Cl3N3O
Molecular Weight526.90 g/mol
Exact Mass525.11
IUPAC Name5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
SMILESC[C@H]1CN(C2CC2)CC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C28H26Cl3N3O/c1-16-14-33(18-9-10-18)15-22(16)17-11-20(19-5-2-3-6-23(19)29)21-13-32-28(35)34(26(21)12-17)27-24(30)7-4-8-25(27)31/h2-8,11-12,16,18,22H,9-10,13-15H2,1H3,(H,32,35)/t16-,22?/m0/s1
InChIKeyRMNRCDFSEUUILI-CISYCMJJSA-N
XLogP7.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.90
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (CID 59067112) is 5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is C[C@H]1CN(C2CC2)CC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of 5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The InChIKey is RMNRCDFSEUUILI-CISYCMJJSA-N. The full InChI is InChI=1S/C28H26Cl3N3O/c1-16-14-33(18-9-10-18)15-22(16)17-11-20(19-5-2-3-6-23(19)29)21-13-32-28(35)34(26(21)12-17)27-24(30)7-4-8-25(27)31/h2-8,11-12,16,18,22H,9-10,13-15H2,1H3,(H,32,35)/t16-,22?/m0/s1.
What are the key properties of 5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 526.90 g/mol, XLogP of 7.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 59067112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).