N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide

C29H31N3O5 — CID 5071619

IUPACN-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide
SMILESCCC(C)NC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(-c3ccc(OC)c(OC)c3)nc2c1
InChIInChI=1S/C29H31N3O5/c1-7-17(2)30-29(33)20-8-11-21-22(14-20)32-28(19-10-13-24(35-4)26(16-19)37-6)27(31-21)18-9-12-23(34-3)25(15-18)36-5/h8-17H,7H2,1-6H3,(H,30,33)
InChIKeyLTUFHDBXJJVDRI-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.53
Rot. Bonds9

About N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide

N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide (PubChem CID 5071619) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide
PubChem CID5071619
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC NameN-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide
SMILESCCC(C)NC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(-c3ccc(OC)c(OC)c3)nc2c1
InChIInChI=1S/C29H31N3O5/c1-7-17(2)30-29(33)20-8-11-21-22(14-20)32-28(19-10-13-24(35-4)26(16-19)37-6)27(31-21)18-9-12-23(34-3)25(15-18)36-5/h8-17H,7H2,1-6H3,(H,30,33)
InChIKeyLTUFHDBXJJVDRI-UHFFFAOYSA-N
XLogP5.53
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide?
The IUPAC name of N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide (CID 5071619) is N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide.
What is the SMILES notation for N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide?
The canonical SMILES for N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide is CCC(C)NC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(-c3ccc(OC)c(OC)c3)nc2c1.
What is the InChIKey of N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide?
The InChIKey is LTUFHDBXJJVDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-7-17(2)30-29(33)20-8-11-21-22(14-20)32-28(19-10-13-24(35-4)26(16-19)37-6)27(31-21)18-9-12-23(34-3)25(15-18)36-5/h8-17H,7H2,1-6H3,(H,30,33).
What are the key properties of N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide?
N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 5071619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).