1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

C24H31N3O2 — CID 133073323

IUPAC1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCCN(C(=O)c2ccc(C)nc2)Cc2ccccc21
InChIInChI=1S/C24H31N3O2/c1-19-13-14-21(17-25-19)24(29)26-15-9-5-3-4-6-10-16-27(20(2)28)23-12-8-7-11-22(23)18-26/h7-8,11-14,17H,3-6,9-10,15-16,18H2,1-2H3
InChIKeyBEDPTDLKRVOGSE-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.74
Rot. Bonds1

About 1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (PubChem CID 133073323) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
PubChem CID133073323
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCCN(C(=O)c2ccc(C)nc2)Cc2ccccc21
InChIInChI=1S/C24H31N3O2/c1-19-13-14-21(17-25-19)24(29)26-15-9-5-3-4-6-10-16-27(20(2)28)23-12-8-7-11-22(23)18-26/h7-8,11-14,17H,3-6,9-10,15-16,18H2,1-2H3
InChIKeyBEDPTDLKRVOGSE-UHFFFAOYSA-N
XLogP4.74
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133072491
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-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(6-methylpyridine-3-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110066332
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
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
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
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
N-[2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146085199
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
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

Frequently Asked Questions

What is the IUPAC name of 1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The IUPAC name of 1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (CID 133073323) is 1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The canonical SMILES for 1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCCN(C(=O)c2ccc(C)nc2)Cc2ccccc21.
What is the InChIKey of 1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The InChIKey is BEDPTDLKRVOGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-19-13-14-21(17-25-19)24(29)26-15-9-5-3-4-6-10-16-27(20(2)28)23-12-8-7-11-22(23)18-26/h7-8,11-14,17H,3-6,9-10,15-16,18H2,1-2H3.
What are the key properties of 1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone has a molecular weight of 393.53 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 133073323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).