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

C23H25ClN4O4 — CID 170753327

IUPAC5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)cc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C23H25ClN4O4/c1-13-10-16(14(2)25-19-5-4-15(24)12-17(19)22(30)31)20-18(11-13)21(29)27(3)23(26-20)28-6-8-32-9-7-28/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,30,31)/t14-/m1/s1
InChIKeyTYDTZFOXTHUFFM-CQSZACIVSA-N
MW456.93 g/mol
LogP3.60
Rot. Bonds5

About 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid

5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid (PubChem CID 170753327) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
PubChem CID170753327
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)cc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C23H25ClN4O4/c1-13-10-16(14(2)25-19-5-4-15(24)12-17(19)22(30)31)20-18(11-13)21(29)27(3)23(26-20)28-6-8-32-9-7-28/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,30,31)/t14-/m1/s1
InChIKeyTYDTZFOXTHUFFM-CQSZACIVSA-N
XLogP3.60
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid (CID 170753327) is 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)cc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1.
What is the InChIKey of 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid?
The InChIKey is TYDTZFOXTHUFFM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-13-10-16(14(2)25-19-5-4-15(24)12-17(19)22(30)31)20-18(11-13)21(29)27(3)23(26-20)28-6-8-32-9-7-28/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,30,31)/t14-/m1/s1.
What are the key properties of 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid?
5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid has a molecular weight of 456.93 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 170753327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).