1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid

C28H31N5O4 — CID 162753953

About 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid

1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid (PubChem CID 162753953) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid
• PubChem CID: 162753953
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid
• SMILES: COc1cc(N2CCN(C)c3cc(N4CCC(C(=O)O)CC4)c(C#N)cc32)c2cc(C)c(=O)n(C)c2c1
• InChI: InChI=1S/C28H31N5O4/c1-17-11-21-23(31(3)27(17)34)13-20(37-4)14-24(21)33-10-9-30(2)25-15-22(19(16-29)12-26(25)33)32-7-5-18(6-8-32)28(35)36/h11-15,18H,5-10H2,1-4H3,(H,35,36)
• InChIKey: FWUMEGBPLHETNB-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 102.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid (CID 162753953) is 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid is COc1cc(N2CCN(C)c3cc(N4CCC(C(=O)O)CC4)c(C#N)cc32)c2cc(C)c(=O)n(C)c2c1.

What is the InChIKey of 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid?

The InChIKey is FWUMEGBPLHETNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-17-11-21-23(31(3)27(17)34)13-20(37-4)14-24(21)33-10-9-30(2)25-15-22(19(16-29)12-26(25)33)32-7-5-18(6-8-32)28(35)36/h11-15,18H,5-10H2,1-4H3,(H,35,36).

What are the key properties of 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid?

1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162753953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).