[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium

C20H23ClN3O3+ — CID 7202114

IUPAC[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium
SMILESCOCC[NH2+][C@@H](C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H22ClN3O3/c1-13(22-10-11-26-2)19-23-18-12-14(21)4-9-17(18)20(25)24(19)15-5-7-16(27-3)8-6-15/h4-9,12-13,22H,10-11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyVKAXEBQCMVBZNW-ZDUSSCGKSA-O
MW388.88 g/mol
LogP2.32
Rot. Bonds7

About [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium

[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium (PubChem CID 7202114) has the molecular formula C20H23ClN3O3+ and a molecular weight of 388.88 g/mol. Its IUPAC name is [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium.

Molecular Properties

Compound Name[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium
PubChem CID7202114
Molecular FormulaC20H23ClN3O3+
Molecular Weight388.88 g/mol
Exact Mass388.14
IUPAC Name[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium
SMILESCOCC[NH2+][C@@H](C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H22ClN3O3/c1-13(22-10-11-26-2)19-23-18-12-14(21)4-9-17(18)20(25)24(19)15-5-7-16(27-3)8-6-15/h4-9,12-13,22H,10-11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyVKAXEBQCMVBZNW-ZDUSSCGKSA-O
XLogP2.32
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium
CID 7201794
[(1S)-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-(2-methoxyethyl)azanium
CID 7144752
[(1S)-1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-ethylazanium
CID 7493092
[(1S)-1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-propylazanium
CID 7365239
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 42720468
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 42717912
2-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylacetamide
CID 42717916
4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66689326
[(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium
CID 7400132
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 42717939
4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide
CID 42718493
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylcyclopentanecarboxamide
CID 42717924

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium?
The IUPAC name of [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium (CID 7202114) is [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium.
What is the SMILES notation for [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium?
The canonical SMILES for [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium is COCC[NH2+][C@@H](C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium?
The InChIKey is VKAXEBQCMVBZNW-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H22ClN3O3/c1-13(22-10-11-26-2)19-23-18-12-14(21)4-9-17(18)20(25)24(19)15-5-7-16(27-3)8-6-15/h4-9,12-13,22H,10-11H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium?
[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium has a molecular weight of 388.88 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium is sourced from PubChem (CID 7202114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).