[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate

C26H29N3O5 — CID 46606953

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate (PubChem CID 46606953) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate.

Molecular Properties

• Compound Name: [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
• PubChem CID: 46606953
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
• SMILES: CCCCn1c(=O)c(CCC(=O)OCC(=O)NC2CCOc3ccccc32)nc2ccccc21
• InChI: InChI=1S/C26H29N3O5/c1-2-3-15-29-22-10-6-5-9-20(22)27-21(26(29)32)12-13-25(31)34-17-24(30)28-19-14-16-33-23-11-7-4-8-18(19)23/h4-11,19H,2-3,12-17H2,1H3,(H,28,30)
• InChIKey: CJLZRHHVWSHLNW-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?

The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate (CID 46606953) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate.

What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?

The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate is CCCCn1c(=O)c(CCC(=O)OCC(=O)NC2CCOc3ccccc32)nc2ccccc21.

What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?

The InChIKey is CJLZRHHVWSHLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-2-3-15-29-22-10-6-5-9-20(22)27-21(26(29)32)12-13-25(31)34-17-24(30)28-19-14-16-33-23-11-7-4-8-18(19)23/h4-11,19H,2-3,12-17H2,1H3,(H,28,30).

What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate has a molecular weight of 463.53 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate is sourced from PubChem (CID 46606953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).