N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide

C29H35N7O3 — CID 164757049

IUPACN-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide
SMILESCOc1cc(OC)cc(N(CCNC(=O)C2CCCN(C)C2)c2ccc3ncc(C4=NC(C)N=C4)nc3c2)c1
InChIInChI=1S/C29H35N7O3/c1-19-31-16-27(33-19)28-17-32-25-8-7-21(14-26(25)34-28)36(22-12-23(38-3)15-24(13-22)39-4)11-9-30-29(37)20-6-5-10-35(2)18-20/h7-8,12-17,19-20H,5-6,9-11,18H2,1-4H3,(H,30,37)
InChIKeyPGBKTCBOQGWOOM-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.46
Rot. Bonds9

About N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide

N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide (PubChem CID 164757049) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide
PubChem CID164757049
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC NameN-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide
SMILESCOc1cc(OC)cc(N(CCNC(=O)C2CCCN(C)C2)c2ccc3ncc(C4=NC(C)N=C4)nc3c2)c1
InChIInChI=1S/C29H35N7O3/c1-19-31-16-27(33-19)28-17-32-25-8-7-21(14-26(25)34-28)36(22-12-23(38-3)15-24(13-22)39-4)11-9-30-29(37)20-6-5-10-35(2)18-20/h7-8,12-17,19-20H,5-6,9-11,18H2,1-4H3,(H,30,37)
InChIKeyPGBKTCBOQGWOOM-UHFFFAOYSA-N
XLogP3.46
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644007
2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 89447210
N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride
CID 134138981
N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride
CID 134141677
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
CID 122644046
4-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethylamino]cyclohexane-1-sulfonamide
CID 122645064
N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 89447288
N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 146244325
tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
CID 153180333
N'-(3,5-dimethoxyphenyl)-N'-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]quinoxalin-6-amine;sulfane
CID 159219257
N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 169444485

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide (CID 164757049) is N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide is COc1cc(OC)cc(N(CCNC(=O)C2CCCN(C)C2)c2ccc3ncc(C4=NC(C)N=C4)nc3c2)c1.
What is the InChIKey of N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is PGBKTCBOQGWOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-19-31-16-27(33-19)28-17-32-25-8-7-21(14-26(25)34-28)36(22-12-23(38-3)15-24(13-22)39-4)11-9-30-29(37)20-6-5-10-35(2)18-20/h7-8,12-17,19-20H,5-6,9-11,18H2,1-4H3,(H,30,37).
What are the key properties of N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide?
N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxy-N-[3-(2-methyl-2H-imidazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 164757049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).