6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile

C29H30N6O3 — CID 134442201

IUPAC6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCN(C)CC5)nc4c3C#N)cc2OC)cc1
InChIInChI=1S/C29H30N6O3/c1-34-12-14-35(15-13-34)28-18-31-25-10-9-24(23(17-30)29(25)33-28)32-21-6-11-26(27(16-21)37-3)38-19-20-4-7-22(36-2)8-5-20/h4-11,16,18,32H,12-15,19H2,1-3H3
InChIKeyFJBKDKXPGVCZGW-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.59
Rot. Bonds8

About 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile

6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile (PubChem CID 134442201) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile
PubChem CID134442201
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Name6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCN(C)CC5)nc4c3C#N)cc2OC)cc1
InChIInChI=1S/C29H30N6O3/c1-34-12-14-35(15-13-34)28-18-31-25-10-9-24(23(17-30)29(25)33-28)32-21-6-11-26(27(16-21)37-3)38-19-20-4-7-22(36-2)8-5-20/h4-11,16,18,32H,12-15,19H2,1-3H3
InChIKeyFJBKDKXPGVCZGW-UHFFFAOYSA-N
XLogP4.59
TPSA95.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile?
The IUPAC name of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile (CID 134442201) is 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile.
What is the SMILES notation for 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile?
The canonical SMILES for 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile is COc1ccc(COc2ccc(Nc3ccc4ncc(N5CCN(C)CC5)nc4c3C#N)cc2OC)cc1.
What is the InChIKey of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile?
The InChIKey is FJBKDKXPGVCZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-34-12-14-35(15-13-34)28-18-31-25-10-9-24(23(17-30)29(25)33-28)32-21-6-11-26(27(16-21)37-3)38-19-20-4-7-22(36-2)8-5-20/h4-11,16,18,32H,12-15,19H2,1-3H3.
What are the key properties of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile?
6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile has a molecular weight of 510.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-methylpiperazin-1-yl)quinoxaline-5-carbonitrile is sourced from PubChem (CID 134442201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).