3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid

C22H22ClN3O5 — CID 164946805

IUPAC3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
SMILESCOc1ccccc1CN(C)C(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIInChI=1S/C22H22ClN3O5/c1-25(12-14-6-3-4-9-17(14)31-2)19(27)13-26-18(10-11-20(28)29)24-21-15(22(26)30)7-5-8-16(21)23/h3-9H,10-13H2,1-2H3,(H,28,29)
InChIKeyKICWUCVHRSAASF-UHFFFAOYSA-N
MW443.89 g/mol
LogP2.73
Rot. Bonds8

About 3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid

3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid (PubChem CID 164946805) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is 3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
PubChem CID164946805
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
SMILESCOc1ccccc1CN(C)C(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIInChI=1S/C22H22ClN3O5/c1-25(12-14-6-3-4-9-17(14)31-2)19(27)13-26-18(10-11-20(28)29)24-21-15(22(26)30)7-5-8-16(21)23/h3-9H,10-13H2,1-2H3,(H,28,29)
InChIKeyKICWUCVHRSAASF-UHFFFAOYSA-N
XLogP2.73
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 55684776
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62232246
N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 60630949
3-[[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911597
N-[(2,3-dimethoxyphenyl)methyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-methylacetamide
CID 18121406
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55441298
2-amino-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 60718962
2-(2,4-dimethylquinolin-3-yl)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 17471505
N-[(2-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-methylacetamide
CID 7888640
2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 55356659
3,6-dichloro-N-[(2-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 35136218
4-chloro-2-(chloromethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 104837341

Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid?
The IUPAC name of 3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid (CID 164946805) is 3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid?
The canonical SMILES for 3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid is COc1ccccc1CN(C)C(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O.
What is the InChIKey of 3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid?
The InChIKey is KICWUCVHRSAASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-25(12-14-6-3-4-9-17(14)31-2)19(27)13-26-18(10-11-20(28)29)24-21-15(22(26)30)7-5-8-16(21)23/h3-9H,10-13H2,1-2H3,(H,28,29).
What are the key properties of 3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid?
3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid has a molecular weight of 443.89 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid is sourced from PubChem (CID 164946805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).