6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid

C32H28Cl2N4O5 — CID 142582318

About 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid

6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid (PubChem CID 142582318) has the molecular formula C32H28Cl2N4O5 and a molecular weight of 619.51 g/mol. Its IUPAC name is 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid
• PubChem CID: 142582318
• Molecular Formula: C32H28Cl2N4O5
• Molecular Weight: 619.51 g/mol
• Exact Mass: 618.14
• IUPAC Name: 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(OC2CCOC2)c2cc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)ccc2n1
• InChI: InChI=1S/C32H28Cl2N4O5/c33-24-11-35-12-25(34)29(24)30-20(31(43-37-30)16-1-2-16)5-4-19-22-13-38(14-23(19)22)17-3-6-26-21(9-17)28(10-27(36-26)32(39)40)42-18-7-8-41-15-18/h3-6,9-12,16,18-19,22-23H,1-2,7-8,13-15H2,(H,39,40)/b5-4+
• InChIKey: UWHWIFUOMBSUHV-SNAWJCMRSA-N
• XLogP: 6.73
• TPSA: 110.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.51
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid?

The IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid (CID 142582318) is 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid?

The canonical SMILES for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid is O=C(O)c1cc(OC2CCOC2)c2cc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)ccc2n1.

What is the InChIKey of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid?

The InChIKey is UWHWIFUOMBSUHV-SNAWJCMRSA-N. The full InChI is InChI=1S/C32H28Cl2N4O5/c33-24-11-35-12-25(34)29(24)30-20(31(43-37-30)16-1-2-16)5-4-19-22-13-38(14-23(19)22)17-3-6-26-21(9-17)28(10-27(36-26)32(39)40)42-18-7-8-41-15-18/h3-6,9-12,16,18-19,22-23H,1-2,7-8,13-15H2,(H,39,40)/b5-4+.

What are the key properties of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid?

6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid has a molecular weight of 619.51 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(oxolan-3-yloxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 142582318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).