2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid

C29H24N4O3S — CID 23100867

About 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid

2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 23100867) has the molecular formula C29H24N4O3S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 23100867
• Molecular Formula: C29H24N4O3S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.16
• IUPAC Name: 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
• SMILES: N#Cc1cc2c(nc1SCC(=O)Nc1ccc(-c3cc(C(=O)O)c4ccccc4n3)cc1)CCCCC2
• InChI: InChI=1S/C29H24N4O3S/c30-16-20-14-19-6-2-1-3-8-24(19)33-28(20)37-17-27(34)31-21-12-10-18(11-13-21)26-15-23(29(35)36)22-7-4-5-9-25(22)32-26/h4-5,7,9-15H,1-3,6,8,17H2,(H,31,34)(H,35,36)
• InChIKey: KVZHPXYUUULWRN-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 23100867) is 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid is N#Cc1cc2c(nc1SCC(=O)Nc1ccc(-c3cc(C(=O)O)c4ccccc4n3)cc1)CCCCC2.

What is the InChIKey of 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid?

The InChIKey is KVZHPXYUUULWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3S/c30-16-20-14-19-6-2-1-3-8-24(19)33-28(20)37-17-27(34)31-21-12-10-18(11-13-21)26-15-23(29(35)36)22-7-4-5-9-25(22)32-26/h4-5,7,9-15H,1-3,6,8,17H2,(H,31,34)(H,35,36).

What are the key properties of 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid?

2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 508.60 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 23100867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).