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

C29H31N3O7 — CID 5071625

IUPACN-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide
SMILESCOc1ccc(-c2nc3ccc(C(=O)NCC(OC)OC)cc3nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H31N3O7/c1-34-22-11-8-17(14-24(22)36-3)27-28(18-9-12-23(35-2)25(15-18)37-4)32-21-13-19(7-10-20(21)31-27)29(33)30-16-26(38-5)39-6/h7-15,26H,16H2,1-6H3,(H,30,33)
InChIKeyBVOASEMDZOWKAH-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.35
Rot. Bonds11

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

N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide (PubChem CID 5071625) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide
PubChem CID5071625
Molecular FormulaC29H31N3O7
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC NameN-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide
SMILESCOc1ccc(-c2nc3ccc(C(=O)NCC(OC)OC)cc3nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H31N3O7/c1-34-22-11-8-17(14-24(22)36-3)27-28(18-9-12-23(35-2)25(15-18)37-4)32-21-13-19(7-10-20(21)31-27)29(33)30-16-26(38-5)39-6/h7-15,26H,16H2,1-6H3,(H,30,33)
InChIKeyBVOASEMDZOWKAH-UHFFFAOYSA-N
XLogP4.35
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide (CID 5071625) is N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide is COc1ccc(-c2nc3ccc(C(=O)NCC(OC)OC)cc3nc2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide?
The InChIKey is BVOASEMDZOWKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-34-22-11-8-17(14-24(22)36-3)27-28(18-9-12-23(35-2)25(15-18)37-4)32-21-13-19(7-10-20(21)31-27)29(33)30-16-26(38-5)39-6/h7-15,26H,16H2,1-6H3,(H,30,33).
What are the key properties of N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide?
N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 5071625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).