2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid

C30H26Cl3N3O7 — CID 67359244

About 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 67359244) has the molecular formula C30H26Cl3N3O7 and a molecular weight of 646.91 g/mol. Its IUPAC name is 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid
• PubChem CID: 67359244
• Molecular Formula: C30H26Cl3N3O7
• Molecular Weight: 646.91 g/mol
• Exact Mass: 645.08
• IUPAC Name: 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid
• SMILES: COc1ccc(Cl)c(CC(NC(=O)C(Cc2cc(OC)ccc2Cl)Nc2nc3ccc(Cl)cc3cc2C(=O)O)C(=O)O)c1
• InChI: InChI=1S/C30H26Cl3N3O7/c1-42-19-4-6-22(32)15(10-19)13-25(35-27-21(29(38)39)12-17-9-18(31)3-8-24(17)34-27)28(37)36-26(30(40)41)14-16-11-20(43-2)5-7-23(16)33/h3-12,25-26H,13-14H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
• InChIKey: PGFOGMPBYANIFS-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 147.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.91
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid?

The IUPAC name of 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid (CID 67359244) is 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid.

What is the SMILES notation for 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid?

The canonical SMILES for 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid is COc1ccc(Cl)c(CC(NC(=O)C(Cc2cc(OC)ccc2Cl)Nc2nc3ccc(Cl)cc3cc2C(=O)O)C(=O)O)c1.

What is the InChIKey of 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid?

The InChIKey is PGFOGMPBYANIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3N3O7/c1-42-19-4-6-22(32)15(10-19)13-25(35-27-21(29(38)39)12-17-9-18(31)3-8-24(17)34-27)28(37)36-26(30(40)41)14-16-11-20(43-2)5-7-23(16)33/h3-12,25-26H,13-14H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41).

What are the key properties of 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid?

2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 646.91 g/mol, XLogP of 5.75, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 67359244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).