1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone

C27H32N4O2 — CID 133072491

IUPAC1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C(=O)c2ccc3nc(C)c(C)nc3c2)Cc2ccccc21
InChIInChI=1S/C27H32N4O2/c1-19-20(2)29-25-17-22(13-14-24(25)28-19)27(33)30-15-9-5-4-6-10-16-31(21(3)32)26-12-8-7-11-23(26)18-30/h7-8,11-14,17H,4-6,9-10,15-16,18H2,1-3H3
InChIKeyFAODVWQLSHBVFF-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.21
Rot. Bonds1

About 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone

1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone (PubChem CID 133072491) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
PubChem CID133072491
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C(=O)c2ccc3nc(C)c(C)nc3c2)Cc2ccccc21
InChIInChI=1S/C27H32N4O2/c1-19-20(2)29-25-17-22(13-14-24(25)28-19)27(33)30-15-9-5-4-6-10-16-31(21(3)32)26-12-8-7-11-23(26)18-30/h7-8,11-14,17H,4-6,9-10,15-16,18H2,1-3H3
InChIKeyFAODVWQLSHBVFF-UHFFFAOYSA-N
XLogP5.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073323
azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187
1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073560
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 175655966
3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074411
1-[10-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063768
2-(2,3-dimethylquinoxaline-6-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 146095795
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067306
2,3-dimethyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]quinoxaline-6-carboxamide
CID 55692999
1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133073185

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The IUPAC name of 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone (CID 133072491) is 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone.
What is the SMILES notation for 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The canonical SMILES for 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(C(=O)c2ccc3nc(C)c(C)nc3c2)Cc2ccccc21.
What is the InChIKey of 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The InChIKey is FAODVWQLSHBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19-20(2)29-25-17-22(13-14-24(25)28-19)27(33)30-15-9-5-4-6-10-16-31(21(3)32)26-12-8-7-11-23(26)18-30/h7-8,11-14,17H,4-6,9-10,15-16,18H2,1-3H3.
What are the key properties of 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone has a molecular weight of 444.58 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 133072491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).