6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C28H27ClN6O4 — CID 176864951

About 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864951) has the molecular formula C28H27ClN6O4 and a molecular weight of 547.02 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864951
• Molecular Formula: C28H27ClN6O4
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.18
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CC(c5nc(C6CC6)no5)(C3)C4)n(C)c(=O)c2c1
• InChI: InChI=1S/C28H27ClN6O4/c1-13-8-16(14(2)30-18-6-7-19(29)31-21(18)24(37)38)20-17(9-13)23(36)35(3)25(32-20)27-10-28(11-27,12-27)26-33-22(34-39-26)15-4-5-15/h6-9,14-15,30H,4-5,10-12H2,1-3H3,(H,37,38)/t14-,27?,28?/m1/s1
• InChIKey: OCENRYLGWJHTRC-ZBXWUEDWSA-N
• XLogP: 4.80
• TPSA: 136.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864951) is 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CC(c5nc(C6CC6)no5)(C3)C4)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is OCENRYLGWJHTRC-ZBXWUEDWSA-N. The full InChI is InChI=1S/C28H27ClN6O4/c1-13-8-16(14(2)30-18-6-7-19(29)31-21(18)24(37)38)20-17(9-13)23(36)35(3)25(32-20)27-10-28(11-27,12-27)26-33-22(34-39-26)15-4-5-15/h6-9,14-15,30H,4-5,10-12H2,1-3H3,(H,37,38)/t14-,27?,28?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 547.02 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).