2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide

C30H33N5O — CID 22588123

IUPAC2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide
SMILESCc1cccc(-c2nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C30H33N5O/c1-21-6-4-8-23(18-21)28-29(24-9-5-7-22(2)19-24)33-27-20-25(10-11-26(27)32-28)30(36)31-12-13-35-16-14-34(3)15-17-35/h4-11,18-20H,12-17H2,1-3H3,(H,31,36)
InChIKeyVQJMKMNSALPUBX-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.56
Rot. Bonds6

About 2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide

2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide (PubChem CID 22588123) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide
PubChem CID22588123
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide
SMILESCc1cccc(-c2nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C30H33N5O/c1-21-6-4-8-23(18-21)28-29(24-9-5-7-22(2)19-24)33-27-20-25(10-11-26(27)32-28)30(36)31-12-13-35-16-14-34(3)15-17-35/h4-11,18-20H,12-17H2,1-3H3,(H,31,36)
InChIKeyVQJMKMNSALPUBX-UHFFFAOYSA-N
XLogP4.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide?
The IUPAC name of 2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide (CID 22588123) is 2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide?
The canonical SMILES for 2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide is Cc1cccc(-c2nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3nc2-c2cccc(C)c2)c1.
What is the InChIKey of 2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide?
The InChIKey is VQJMKMNSALPUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-21-6-4-8-23(18-21)28-29(24-9-5-7-22(2)19-24)33-27-20-25(10-11-26(27)32-28)30(36)31-12-13-35-16-14-34(3)15-17-35/h4-11,18-20H,12-17H2,1-3H3,(H,31,36).
What are the key properties of 2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide?
2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 22588123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).