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

C21H20ClN3O5 — CID 164946806

IUPAC3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
SMILESCOc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIInChI=1S/C21H20ClN3O5/c1-30-16-8-3-2-5-13(16)11-23-18(26)12-25-17(9-10-19(27)28)24-20-14(21(25)29)6-4-7-15(20)22/h2-8H,9-12H2,1H3,(H,23,26)(H,27,28)
InChIKeyYLHSFRZHEMHKAF-UHFFFAOYSA-N
MW429.86 g/mol
LogP2.39
Rot. Bonds8

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

3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid (PubChem CID 164946806) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is 3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
PubChem CID164946806
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
SMILESCOc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIInChI=1S/C21H20ClN3O5/c1-30-16-8-3-2-5-13(16)11-23-18(26)12-25-17(9-10-19(27)28)24-20-14(21(25)29)6-4-7-15(20)22/h2-8H,9-12H2,1H3,(H,23,26)(H,27,28)
InChIKeyYLHSFRZHEMHKAF-UHFFFAOYSA-N
XLogP2.39
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
CID 122192935
N-[(2-methoxyphenyl)methyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135422756
2-methoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 135690873
Sgc-ubd253N
CID 164946805
3-[8-Fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
CID 172449966
3-[3-[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl]-8-methyl-4-oxoquinazolin-2-yl]propanoic acid
CID 172454555
3-[3-[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
CID 172462700
3-[8-Chloro-6-iodo-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
CID 172463522
3-[3-[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
CID 172469733
3-[3-[2-[2-(2-Methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid
CID 172470361
N-[(2-methoxyphenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135417654
2-chloro-N-[(2-methoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide
CID 156601427

Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid?
The IUPAC name of 3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid (CID 164946806) is 3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid?
The canonical SMILES for 3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid is COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O.
What is the InChIKey of 3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid?
The InChIKey is YLHSFRZHEMHKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-30-16-8-3-2-5-13(16)11-23-18(26)12-25-17(9-10-19(27)28)24-20-14(21(25)29)6-4-7-15(20)22/h2-8H,9-12H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid?
3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid has a molecular weight of 429.86 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-2-yl]propanoic acid is sourced from PubChem (CID 164946806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).