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]quinoxaline-2-carboxylic acid

C27H21Cl2N5O3 — CID 155090813

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]quinoxaline-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]quinoxaline-2-carboxylic acid (PubChem CID 155090813) has the molecular formula C27H21Cl2N5O3 and a molecular weight of 534.40 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]quinoxaline-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]quinoxaline-2-carboxylic acid
• PubChem CID: 155090813
• Molecular Formula: C27H21Cl2N5O3
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.10
• 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]quinoxaline-2-carboxylic acid
• SMILES: O=C(O)c1cnc2cc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)ccc2n1
• InChI: InChI=1S/C27H21Cl2N5O3/c28-19-8-30-9-20(29)24(19)25-16(26(37-33-25)13-1-2-13)5-4-15-17-11-34(12-18(15)17)14-3-6-21-22(7-14)31-10-23(32-21)27(35)36/h3-10,13,15,17-18H,1-2,11-12H2,(H,35,36)/b5-4+
• InChIKey: SUXDJYPOTTXDGO-SNAWJCMRSA-N
• XLogP: 5.96
• TPSA: 105.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]quinoxaline-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]quinoxaline-2-carboxylic acid (CID 155090813) 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]quinoxaline-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]quinoxaline-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]quinoxaline-2-carboxylic acid is O=C(O)c1cnc2cc(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]quinoxaline-2-carboxylic acid?

The InChIKey is SUXDJYPOTTXDGO-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H21Cl2N5O3/c28-19-8-30-9-20(29)24(19)25-16(26(37-33-25)13-1-2-13)5-4-15-17-11-34(12-18(15)17)14-3-6-21-22(7-14)31-10-23(32-21)27(35)36/h3-10,13,15,17-18H,1-2,11-12H2,(H,35,36)/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]quinoxaline-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]quinoxaline-2-carboxylic acid has a molecular weight of 534.40 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 155090813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).