(E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane

C27H33N5O2 — CID 158185236

IUPAC(E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane
SMILESC.COc1cc(OC)cc(/C(=C/CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C26H29N5O2.CH4/c1-17(2)27-9-8-23(19-10-21(32-4)13-22(11-19)33-5)18-6-7-24-25(12-18)30-26(15-28-24)20-14-29-31(3)16-20;/h6-8,10-17,27H,9H2,1-5H3;1H4/b23-8+;
InChIKeyFZBJRQOAGQLGFA-XGSKYZIVSA-N
MW459.59 g/mol
LogP5.11
Rot. Bonds8

About (E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane

(E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane (PubChem CID 158185236) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane
PubChem CID158185236
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane
SMILESC.COc1cc(OC)cc(/C(=C/CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C26H29N5O2.CH4/c1-17(2)27-9-8-23(19-10-21(32-4)13-22(11-19)33-5)18-6-7-24-25(12-18)30-26(15-28-24)20-14-29-31(3)16-20;/h6-8,10-17,27H,9H2,1-5H3;1H4/b23-8+;
InChIKeyFZBJRQOAGQLGFA-XGSKYZIVSA-N
XLogP5.11
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(Z)-3-(3,5-dimethoxyphenyl)-N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]prop-2-en-1-amine;methane
CID 158730300
(Z)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine
CID 67963068
N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride
CID 158783297
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(E)-prop-1-enyl]quinoxalin-6-amine
CID 167052862
N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 169444485
1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one
CID 123860730
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-nitrosopropyl)quinoxalin-6-amine
CID 123722363
(1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride
CID 162314613
N-(3,5-dimethoxyphenyl)-N-[(1-methylcyclobutyl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644045
N-(3,5-dimethoxyphenyl)-N-(2-fluorobutyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644047
N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine
CID 126735620
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane (CID 158185236) is (E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane is C.COc1cc(OC)cc(/C(=C/CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane?
The InChIKey is FZBJRQOAGQLGFA-XGSKYZIVSA-N. The full InChI is InChI=1S/C26H29N5O2.CH4/c1-17(2)27-9-8-23(19-10-21(32-4)13-22(11-19)33-5)18-6-7-24-25(12-18)30-26(15-28-24)20-14-29-31(3)16-20;/h6-8,10-17,27H,9H2,1-5H3;1H4/b23-8+;.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane?
(E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane has a molecular weight of 459.59 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane is sourced from PubChem (CID 158185236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).