5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

C31H30Cl2N4O2 — CID 175830128

About 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (PubChem CID 175830128) has the molecular formula C31H30Cl2N4O2 and a molecular weight of 561.51 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
• PubChem CID: 175830128
• Molecular Formula: C31H30Cl2N4O2
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.17
• IUPAC Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
• SMILES: CC(C)Oc1ccnc2ccc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)cc12
• InChI: InChI=1S/C31H30Cl2N4O2/c1-18(2)38-26-7-10-35-25-6-5-21(13-22(25)26)37-11-8-31(9-12-37)14-20(15-31)27-29(36-39-30(27)19-3-4-19)28-23(32)16-34-17-24(28)33/h5-7,10,13-14,16-19H,3-4,8-9,11-12,15H2,1-2H3
• InChIKey: ZBKOXNDJNODWGR-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 64.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (CID 175830128) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is CC(C)Oc1ccnc2ccc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)cc12.

What is the InChIKey of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

The InChIKey is ZBKOXNDJNODWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O2/c1-18(2)38-26-7-10-35-25-6-5-21(13-22(25)26)37-11-8-31(9-12-37)14-20(15-31)27-29(36-39-30(27)19-3-4-19)28-23(32)16-34-17-24(28)33/h5-7,10,13-14,16-19H,3-4,8-9,11-12,15H2,1-2H3.

What are the key properties of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole has a molecular weight of 561.51 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[7-(4-propan-2-yloxyquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is sourced from PubChem (CID 175830128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).