6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C24H27ClN4O3 — CID 169154760

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 169154760) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 169154760
• Molecular Formula: C24H27ClN4O3
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.18
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C3(C)CCCC3)n(C)c(=O)c2c1
• InChI: InChI=1S/C24H27ClN4O3/c1-13-11-15(14(2)26-17-7-8-18(25)27-20(17)22(31)32)19-16(12-13)21(30)29(4)23(28-19)24(3)9-5-6-10-24/h7-8,11-12,14,26H,5-6,9-10H2,1-4H3,(H,31,32)/t14-/m1/s1
• InChIKey: SMLPCDZNRKEVMH-CQSZACIVSA-N
• XLogP: 4.99
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 169154760) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C3(C)CCCC3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is SMLPCDZNRKEVMH-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-13-11-15(14(2)26-17-7-8-18(25)27-20(17)22(31)32)19-16(12-13)21(30)29(4)23(28-19)24(3)9-5-6-10-24/h7-8,11-12,14,26H,5-6,9-10H2,1-4H3,(H,31,32)/t14-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 454.96 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 169154760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).