6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C28H29ClN6O5 — CID 176864686

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864686) has the molecular formula C28H29ClN6O5 and a molecular weight of 565.03 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864686
• Molecular Formula: C28H29ClN6O5
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.19
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CCC(c5nc(C)no5)(CC3)CO4)n(C)c(=O)c2c1
• InChI: InChI=1S/C28H29ClN6O5/c1-14-11-17(15(2)30-19-5-6-20(29)32-22(19)24(37)38)21-18(12-14)23(36)35(4)25(33-21)28-9-7-27(8-10-28,13-39-28)26-31-16(3)34-40-26/h5-6,11-12,15,30H,7-10,13H2,1-4H3,(H,37,38)/t15-,27?,28?/m1/s1
• InChIKey: ZFCNFGBHSAXWPR-HATUGVOWSA-N
• XLogP: 4.59
• TPSA: 145.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.03
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864686) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-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-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CCC(c5nc(C)no5)(CC3)CO4)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is ZFCNFGBHSAXWPR-HATUGVOWSA-N. The full InChI is InChI=1S/C28H29ClN6O5/c1-14-11-17(15(2)30-19-5-6-20(29)32-22(19)24(37)38)21-18(12-14)23(36)35(4)25(33-21)28-9-7-27(8-10-28,13-39-28)26-31-16(3)34-40-26/h5-6,11-12,15,30H,7-10,13H2,1-4H3,(H,37,38)/t15-,27?,28?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 565.03 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).