6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid

C34H33Cl2N3O5 — CID 155027308

About 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid (PubChem CID 155027308) has the molecular formula C34H33Cl2N3O5 and a molecular weight of 634.56 g/mol. Its IUPAC name is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid
• PubChem CID: 155027308
• Molecular Formula: C34H33Cl2N3O5
• Molecular Weight: 634.56 g/mol
• Exact Mass: 633.18
• IUPAC Name: 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid
• SMILES: CCC1(OCc2c(-c3c(Cl)cncc3Cl)noc2C2CC2)CCC(C)(C#Cc2ccc3nc(C(=O)O)cc(OC)c3c2)CC1
• InChI: InChI=1S/C34H33Cl2N3O5/c1-4-34(43-19-23-30(39-44-31(23)21-6-7-21)29-24(35)17-37-18-25(29)36)13-11-33(2,12-14-34)10-9-20-5-8-26-22(15-20)28(42-3)16-27(38-26)32(40)41/h5,8,15-18,21H,4,6-7,11-14,19H2,1-3H3,(H,40,41)
• InChIKey: GAYSDUCJMVOUGM-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.56
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid?

The IUPAC name of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid (CID 155027308) is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid.

What is the SMILES notation for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid?

The canonical SMILES for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid is CCC1(OCc2c(-c3c(Cl)cncc3Cl)noc2C2CC2)CCC(C)(C#Cc2ccc3nc(C(=O)O)cc(OC)c3c2)CC1.

What is the InChIKey of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid?

The InChIKey is GAYSDUCJMVOUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2N3O5/c1-4-34(43-19-23-30(39-44-31(23)21-6-7-21)29-24(35)17-37-18-25(29)36)13-11-33(2,12-14-34)10-9-20-5-8-26-22(15-20)28(42-3)16-27(38-26)32(40)41/h5,8,15-18,21H,4,6-7,11-14,19H2,1-3H3,(H,40,41).

What are the key properties of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid?

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid has a molecular weight of 634.56 g/mol, XLogP of 8.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 155027308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).