N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

C21H23N3O4 — CID 22427150

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCC(C)CC1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O
InChIInChI=1S/C21H23N3O4/c1-12(2)7-17-21(26)24-16-9-14(4-5-15(16)23-17)20(25)22-10-13-3-6-18-19(8-13)28-11-27-18/h3-6,8-9,12,17,23H,7,10-11H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyASPGITKPVRWWDW-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.12
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 22427150) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID22427150
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCC(C)CC1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O
InChIInChI=1S/C21H23N3O4/c1-12(2)7-17-21(26)24-16-9-14(4-5-15(16)23-17)20(25)22-10-13-3-6-18-19(8-13)28-11-27-18/h3-6,8-9,12,17,23H,7,10-11H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyASPGITKPVRWWDW-UHFFFAOYSA-N
XLogP3.12
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 22427150) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is CC(C)CC1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is ASPGITKPVRWWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12(2)7-17-21(26)24-16-9-14(4-5-15(16)23-17)20(25)22-10-13-3-6-18-19(8-13)28-11-27-18/h3-6,8-9,12,17,23H,7,10-11H2,1-2H3,(H,22,25)(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 22427150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).