3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide

C26H27N3O4 — CID 142671858

IUPAC3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCOc1ccc(CCCC2Nc3cc(C(=O)NOCc4ccccc4)ccc3NC2=O)cc1
InChIInChI=1S/C26H27N3O4/c1-32-21-13-10-18(11-14-21)8-5-9-23-26(31)28-22-15-12-20(16-24(22)27-23)25(30)29-33-17-19-6-3-2-4-7-19/h2-4,6-7,10-16,23,27H,5,8-9,17H2,1H3,(H,28,31)(H,29,30)
InChIKeyWHUDWGJKQGTLDB-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.31
Rot. Bonds9

About 3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide

3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 142671858) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID142671858
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCOc1ccc(CCCC2Nc3cc(C(=O)NOCc4ccccc4)ccc3NC2=O)cc1
InChIInChI=1S/C26H27N3O4/c1-32-21-13-10-18(11-14-21)8-5-9-23-26(31)28-22-15-12-20(16-24(22)27-23)25(30)29-33-17-19-6-3-2-4-7-19/h2-4,6-7,10-16,23,27H,5,8-9,17H2,1H3,(H,28,31)(H,29,30)
InChIKeyWHUDWGJKQGTLDB-UHFFFAOYSA-N
XLogP4.31
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of 3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide (CID 142671858) is 3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for 3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide is COc1ccc(CCCC2Nc3cc(C(=O)NOCc4ccccc4)ccc3NC2=O)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is WHUDWGJKQGTLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-32-21-13-10-18(11-14-21)8-5-9-23-26(31)28-22-15-12-20(16-24(22)27-23)25(30)29-33-17-19-6-3-2-4-7-19/h2-4,6-7,10-16,23,27H,5,8-9,17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide?
3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)propyl]-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 142671858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).