2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one

C30H28ClN3O3 — CID 57415407

IUPAC2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one
SMILESCOc1ccc(-c2ccc(-c3nc4ccccc4c(=O)n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)c(Cl)c1
InChIInChI=1S/C30H28ClN3O3/c1-37-23-12-13-24(26(31)16-23)20-6-8-21(9-7-20)28-32-27-5-3-2-4-25(27)30(36)34(28)18-19-14-15-33(17-19)29(35)22-10-11-22/h2-9,12-13,16,19,22H,10-11,14-15,17-18H2,1H3/t19-/m1/s1
InChIKeyDZVVYQNOYZSMOP-LJQANCHMSA-N
MW514.03 g/mol
LogP5.65
Rot. Bonds6

About 2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one

2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one (PubChem CID 57415407) has the molecular formula C30H28ClN3O3 and a molecular weight of 514.03 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one
PubChem CID57415407
Molecular FormulaC30H28ClN3O3
Molecular Weight514.03 g/mol
Exact Mass513.18
IUPAC Name2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one
SMILESCOc1ccc(-c2ccc(-c3nc4ccccc4c(=O)n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)c(Cl)c1
InChIInChI=1S/C30H28ClN3O3/c1-37-23-12-13-24(26(31)16-23)20-6-8-21(9-7-20)28-32-27-5-3-2-4-25(27)30(36)34(28)18-19-14-15-33(17-19)29(35)22-10-11-22/h2-9,12-13,16,19,22H,10-11,14-15,17-18H2,1H3/t19-/m1/s1
InChIKeyDZVVYQNOYZSMOP-LJQANCHMSA-N
XLogP5.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579696
[(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 56944676
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579362
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
cyclopropyl-[(3R)-3-[[2-[4-(2,4-dichlorophenyl)phenyl]imidazo[4,5-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 71007960
cyclopropyl-[3-[[2-[4-(2,4-dichlorophenyl)phenyl]-5-methylimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 56943711
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide
CID 77148295
[(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183434
cyclopropyl-[(3R)-3-[[2-[4-(1H-indol-5-yl)phenyl]-6-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579534
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one (CID 57415407) is 2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one is COc1ccc(-c2ccc(-c3nc4ccccc4c(=O)n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)c(Cl)c1.
What is the InChIKey of 2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is DZVVYQNOYZSMOP-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28ClN3O3/c1-37-23-12-13-24(26(31)16-23)20-6-8-21(9-7-20)28-32-27-5-3-2-4-25(27)30(36)34(28)18-19-14-15-33(17-19)29(35)22-10-11-22/h2-9,12-13,16,19,22H,10-11,14-15,17-18H2,1H3/t19-/m1/s1.
What are the key properties of 2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one?
2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 514.03 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 57415407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).