6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile

C32H35N5O3 — CID 147873383

IUPAC6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Cc3ccc4ncc(N5CCN(C(C)C)CC5)nc4c3C#N)cc2OC)cc1
InChIInChI=1S/C32H35N5O3/c1-22(2)36-13-15-37(16-14-36)31-20-34-28-11-8-25(27(19-33)32(28)35-31)17-24-7-12-29(30(18-24)39-4)40-21-23-5-9-26(38-3)10-6-23/h5-12,18,20,22H,13-17,21H2,1-4H3
InChIKeyHZARAKBCZGDKCS-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.22
Rot. Bonds9

About 6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile

6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile (PubChem CID 147873383) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile
PubChem CID147873383
Molecular FormulaC32H35N5O3
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC Name6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Cc3ccc4ncc(N5CCN(C(C)C)CC5)nc4c3C#N)cc2OC)cc1
InChIInChI=1S/C32H35N5O3/c1-22(2)36-13-15-37(16-14-36)31-20-34-28-11-8-25(27(19-33)32(28)35-31)17-24-7-12-29(30(18-24)39-4)40-21-23-5-9-26(38-3)10-6-23/h5-12,18,20,22H,13-17,21H2,1-4H3
InChIKeyHZARAKBCZGDKCS-UHFFFAOYSA-N
XLogP5.22
TPSA83.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US11535615, Example 16
CID 129244837
US11535615, Example 12
CID 129244849
US11535615, Example 17
CID 129244904
US10689362, Example 85
CID 139557065
8-(3,4-Dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxaline
CID 44581758
US10689362, Example 80
CID 134441962
US10689362, Example 90
CID 134441976
US10689362, Example 31
CID 134442201
US10689362, Example 58
CID 134442204
US10689362, Example 60
CID 134442358
US10689362, Example 77
CID 139557079
2-(4-Methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline
CID 44581760

Frequently Asked Questions

What is the IUPAC name of 6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile?
The IUPAC name of 6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile (CID 147873383) is 6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile.
What is the SMILES notation for 6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile?
The canonical SMILES for 6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile is COc1ccc(COc2ccc(Cc3ccc4ncc(N5CCN(C(C)C)CC5)nc4c3C#N)cc2OC)cc1.
What is the InChIKey of 6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile?
The InChIKey is HZARAKBCZGDKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-22(2)36-13-15-37(16-14-36)31-20-34-28-11-8-25(27(19-33)32(28)35-31)17-24-7-12-29(30(18-24)39-4)40-21-23-5-9-26(38-3)10-6-23/h5-12,18,20,22H,13-17,21H2,1-4H3.
What are the key properties of 6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile?
6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile has a molecular weight of 537.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile is sourced from PubChem (CID 147873383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).