1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C26H39N3O4 — CID 123902152

IUPAC1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCCC(CNC(C)CC1(CO)COC1)c1ccc2c(c1)N(C(=O)C1CC1)CC(C)N2C(C)=O
InChIInChI=1S/C26H39N3O4/c1-5-20(12-27-17(2)11-26(14-30)15-33-16-26)22-8-9-23-24(10-22)28(25(32)21-6-7-21)13-18(3)29(23)19(4)31/h8-10,17-18,20-21,27,30H,5-7,11-16H2,1-4H3
InChIKeyZQQONRQPDXJBLZ-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.06
Rot. Bonds9

About 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123902152) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID123902152
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCCC(CNC(C)CC1(CO)COC1)c1ccc2c(c1)N(C(=O)C1CC1)CC(C)N2C(C)=O
InChIInChI=1S/C26H39N3O4/c1-5-20(12-27-17(2)11-26(14-30)15-33-16-26)22-8-9-23-24(10-22)28(25(32)21-6-7-21)13-18(3)29(23)19(4)31/h8-10,17-18,20-21,27,30H,5-7,11-16H2,1-4H3
InChIKeyZQQONRQPDXJBLZ-UHFFFAOYSA-N
XLogP3.06
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-6-[1-amino-2-(methylamino)ethyl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 122526246
1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-hydrazinyl-2-(methylamino)ethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118320319
1-[(2S)-6-[1-amino-3-[(2-amino-4-hydroxypentyl)amino]propan-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 122532017
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571
1-[4-(cyclopropanecarbonyl)-2-methyl-6-(2-methylcyclohepta-1,4,6-trien-1-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340690
propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123915519
propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320838
4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide
CID 123807779
[(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone
CID 122526213
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340985
N-[5-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 118079729
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079179

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123902152) is 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CCC(CNC(C)CC1(CO)COC1)c1ccc2c(c1)N(C(=O)C1CC1)CC(C)N2C(C)=O.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is ZQQONRQPDXJBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-5-20(12-27-17(2)11-26(14-30)15-33-16-26)22-8-9-23-24(10-22)28(25(32)21-6-7-21)13-18(3)29(23)19(4)31/h8-10,17-18,20-21,27,30H,5-7,11-16H2,1-4H3.
What are the key properties of 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 457.62 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123902152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).