6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid

C32H30Cl2N4O5 — CID 155018115

About 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid (PubChem CID 155018115) has the molecular formula C32H30Cl2N4O5 and a molecular weight of 621.52 g/mol. Its IUPAC name is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid
• PubChem CID: 155018115
• Molecular Formula: C32H30Cl2N4O5
• Molecular Weight: 621.52 g/mol
• Exact Mass: 620.16
• IUPAC Name: 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid
• SMILES: COc1nc(C(=O)O)nc2ccc(C=CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12
• InChI: InChI=1S/C32H30Cl2N4O5/c1-41-29-20-14-18(2-5-24(20)36-28(37-29)30(39)40)6-7-31-8-11-32(12-9-31,13-10-31)42-17-21-26(38-43-27(21)19-3-4-19)25-22(33)15-35-16-23(25)34/h2,5-7,14-16,19H,3-4,8-13,17H2,1H3,(H,39,40)
• InChIKey: OCBYPFJVLBHLAY-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 120.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.52
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid?

The IUPAC name of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid (CID 155018115) is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-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]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid?

The canonical SMILES for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid is COc1nc(C(=O)O)nc2ccc(C=CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12.

What is the InChIKey of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid?

The InChIKey is OCBYPFJVLBHLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O5/c1-41-29-20-14-18(2-5-24(20)36-28(37-29)30(39)40)6-7-31-8-11-32(12-9-31,13-10-31)42-17-21-26(38-43-27(21)19-3-4-19)25-22(33)15-35-16-23(25)34/h2,5-7,14-16,19H,3-4,8-13,17H2,1H3,(H,39,40).

What are the key properties of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid?

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid has a molecular weight of 621.52 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid is sourced from PubChem (CID 155018115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).