1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone

C28H28N6O — CID 175860526

IUPAC1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(CN2C=CC=C(Nc3cc(-c4ccc5ccn(C)c5c4)c4nccnc4c3)C2)C1
InChIInChI=1S/C28H28N6O/c1-19(35)34-16-20(17-34)15-33-10-3-4-23(18-33)31-24-13-25(28-26(14-24)29-8-9-30-28)22-6-5-21-7-11-32(2)27(21)12-22/h3-14,20,31H,15-18H2,1-2H3
InChIKeyQFKQAQFUXQGYBH-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.39
Rot. Bonds5

About 1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone

1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone (PubChem CID 175860526) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone
PubChem CID175860526
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(CN2C=CC=C(Nc3cc(-c4ccc5ccn(C)c5c4)c4nccnc4c3)C2)C1
InChIInChI=1S/C28H28N6O/c1-19(35)34-16-20(17-34)15-33-10-3-4-23(18-33)31-24-13-25(28-26(14-24)29-8-9-30-28)22-6-5-21-7-11-32(2)27(21)12-22/h3-14,20,31H,15-18H2,1-2H3
InChIKeyQFKQAQFUXQGYBH-UHFFFAOYSA-N
XLogP4.39
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

8-(1-methylindol-6-yl)-N-[1-(1-methylpiperidin-3-yl)-2H-pyridin-3-yl]quinoxalin-6-amine
CID 175860569
1-[(3S)-3-[2-[8-(1-methylindol-6-yl)quinoxalin-6-yl]ethyl]piperidin-1-yl]ethanone
CID 145185112
7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone
CID 159012532
N-(1-acetylpiperidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide
CID 122690595
2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]benzamide
CID 122690617
2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate
CID 145185187
8-(1-methylindol-6-yl)-N-(3-methylsulfinyl-2-pyridinyl)quinoxalin-6-amine
CID 145185389
8-(1-methylindol-6-yl)-N-(1-pyridin-4-ylethyl)quinoxalin-6-amine
CID 122689036
methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate
CID 122690582
8-(1-methylindol-6-yl)-N-[(2-methylpyrazol-3-yl)methyl]quinoxalin-6-amine
CID 122688976
N-(3,4-dihydro-2H-chromen-4-yl)-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 122689013
2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid
CID 122690911

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone (CID 175860526) is 1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone is CC(=O)N1CC(CN2C=CC=C(Nc3cc(-c4ccc5ccn(C)c5c4)c4nccnc4c3)C2)C1.
What is the InChIKey of 1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone?
The InChIKey is QFKQAQFUXQGYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-19(35)34-16-20(17-34)15-33-10-3-4-23(18-33)31-24-13-25(28-26(14-24)29-8-9-30-28)22-6-5-21-7-11-32(2)27(21)12-22/h3-14,20,31H,15-18H2,1-2H3.
What are the key properties of 1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone?
1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone has a molecular weight of 464.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 175860526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).