N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C29H32N6O2 — CID 122644007

IUPACN-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESC#CC1CCCN(CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)C1
InChIInChI=1S/C29H32N6O2/c1-5-21-7-6-10-34(19-21)11-12-35(24-13-25(36-3)16-26(14-24)37-4)23-8-9-27-28(15-23)32-29(18-30-27)22-17-31-33(2)20-22/h1,8-9,13-18,20-21H,6-7,10-12,19H2,2-4H3
InChIKeyGZDCIFVCDYQAQP-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.53
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 122644007) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
PubChem CID122644007
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC NameN-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESC#CC1CCCN(CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)C1
InChIInChI=1S/C29H32N6O2/c1-5-21-7-6-10-34(19-21)11-12-35(24-13-25(36-3)16-26(14-24)37-4)23-8-9-27-28(15-23)32-29(18-30-27)22-17-31-33(2)20-22/h1,8-9,13-18,20-21H,6-7,10-12,19H2,2-4H3
InChIKeyGZDCIFVCDYQAQP-UHFFFAOYSA-N
XLogP4.53
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine
CID 89447143
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)-3-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)quinoxalin-6-amine;hydrochloride
CID 54591287
N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride
CID 134152555
N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
CID 122644046
N-(3-fluoro-5-methoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-propylquinoxalin-6-amine
CID 122644031
N-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-propylquinoxalin-6-amine;1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-one;N-(3,5-dimethoxyphenyl)-N-[2-[(3R)-3-ethynylpyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine
CID 159857348
2-[3-(2-fluoroethoxy)-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino]ethanol
CID 89447385
N-(3,5-dimethoxyphenyl)-N-[(1-methylcyclobutyl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644045
N-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122643971
CID 88888571
CID 88888571
cyclopropyl-[4-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]piperazin-1-yl]methanone;N-(3,5-dimethoxyphenyl)-N-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenyl]methanol
CID 164955756

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 122644007) is N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is C#CC1CCCN(CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)C1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The InChIKey is GZDCIFVCDYQAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-5-21-7-6-10-34(19-21)11-12-35(24-13-25(36-3)16-26(14-24)37-4)23-8-9-27-28(15-23)32-29(18-30-27)22-17-31-33(2)20-22/h1,8-9,13-18,20-21H,6-7,10-12,19H2,2-4H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 496.62 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 122644007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).