6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid

C29H23Cl3N4O5 — CID 149267055

About 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid

6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 149267055) has the molecular formula C29H23Cl3N4O5 and a molecular weight of 613.89 g/mol. Its IUPAC name is 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 149267055
• Molecular Formula: C29H23Cl3N4O5
• Molecular Weight: 613.89 g/mol
• Exact Mass: 612.07
• IUPAC Name: 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid
• SMILES: O=NC1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)CCN(c2ccc(C(=O)O)cn2)C1
• InChI: InChI=1S/C29H23Cl3N4O5/c30-21-2-1-3-22(31)25(21)26-19(27(41-34-26)16-4-5-16)14-40-18-7-8-20(23(32)12-18)29(35-39)10-11-36(15-29)24-9-6-17(13-33-24)28(37)38/h1-3,6-9,12-13,16H,4-5,10-11,14-15H2,(H,37,38)
• InChIKey: XQIQPONYRACALS-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 118.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.89
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 149267055) is 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid is O=NC1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)CCN(c2ccc(C(=O)O)cn2)C1.

What is the InChIKey of 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is XQIQPONYRACALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3N4O5/c30-21-2-1-3-22(31)25(21)26-19(27(41-34-26)16-4-5-16)14-40-18-7-8-20(23(32)12-18)29(35-39)10-11-36(15-29)24-9-6-17(13-33-24)28(37)38/h1-3,6-9,12-13,16H,4-5,10-11,14-15H2,(H,37,38).

What are the key properties of 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid?

6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 613.89 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 149267055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).