2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid

C23H26N4O4 — CID 170753200

IUPAC2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C23H26N4O4/c1-14-12-17(15(2)24-19-7-5-4-6-16(19)22(29)30)20-18(13-14)21(28)26(3)23(25-20)27-8-10-31-11-9-27/h4-7,12-13,15,24H,8-11H2,1-3H3,(H,29,30)/t15-/m0/s1
InChIKeyKCENSSNCEYCFLQ-HNNXBMFYSA-N
MW422.49 g/mol
LogP2.95
Rot. Bonds5

About 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid

2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid (PubChem CID 170753200) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
PubChem CID170753200
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C23H26N4O4/c1-14-12-17(15(2)24-19-7-5-4-6-16(19)22(29)30)20-18(13-14)21(28)26(3)23(25-20)27-8-10-31-11-9-27/h4-7,12-13,15,24H,8-11H2,1-3H3,(H,29,30)/t15-/m0/s1
InChIKeyKCENSSNCEYCFLQ-HNNXBMFYSA-N
XLogP2.95
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
2-[1-(6-chloro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]benzoic acid
CID 170753493
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753384
5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753327
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603
4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid
CID 170754055
2-[1-[3,6-dimethyl-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753923
8-[1-(2-dimethylphosphorylanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753683
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid (CID 170753200) is 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid is Cc1cc([C@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid?
The InChIKey is KCENSSNCEYCFLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14-12-17(15(2)24-19-7-5-4-6-16(19)22(29)30)20-18(13-14)21(28)26(3)23(25-20)27-8-10-31-11-9-27/h4-7,12-13,15,24H,8-11H2,1-3H3,(H,29,30)/t15-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid?
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid has a molecular weight of 422.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 170753200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).