6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid

C23H26ClN5O3 — CID 169154789

IUPAC6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCCCC3)n(C)c(=O)c2c1
InChIInChI=1S/C23H26ClN5O3/c1-13-11-15(14(2)25-17-7-8-18(24)26-20(17)22(31)32)19-16(12-13)21(30)28(3)23(27-19)29-9-5-4-6-10-29/h7-8,11-12,14,25H,4-6,9-10H2,1-3H3,(H,31,32)
InChIKeyQAEIIEJPCHBXBJ-UHFFFAOYSA-N
MW455.95 g/mol
LogP4.15
Rot. Bonds5

About 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid (PubChem CID 169154789) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid
PubChem CID169154789
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCCCC3)n(C)c(=O)c2c1
InChIInChI=1S/C23H26ClN5O3/c1-13-11-15(14(2)25-17-7-8-18(24)26-20(17)22(31)32)19-16(12-13)21(30)28(3)23(27-19)29-9-5-4-6-10-29/h7-8,11-12,14,25H,4-6,9-10H2,1-3H3,(H,31,32)
InChIKeyQAEIIEJPCHBXBJ-UHFFFAOYSA-N
XLogP4.15
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 170173895
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide
CID 176692268
6-chloro-3-[[(1R)-1-[2-(3,3-dimethylpyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864408
3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
CID 176864361
3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
CID 170128940
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154760
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclobutyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154514
6-chloro-3-[[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155014
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864676
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864357
6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864353
6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154776

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid (CID 169154789) is 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCCCC3)n(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid?
The InChIKey is QAEIIEJPCHBXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-13-11-15(14(2)25-17-7-8-18(24)26-20(17)22(31)32)19-16(12-13)21(30)28(3)23(27-19)29-9-5-4-6-10-29/h7-8,11-12,14,25H,4-6,9-10H2,1-3H3,(H,31,32).
What are the key properties of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid?
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid has a molecular weight of 455.95 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 169154789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).