1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

C28H36N4O3 — CID 155993451

IUPAC1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
SMILESCC(=O)N1CCC2CCC(CN(C(=O)C3CCOCC3)Cc3ccccc31)N2Cc1cccnc1
InChIInChI=1S/C28H36N4O3/c1-21(33)31-14-10-25-8-9-26(32(25)18-22-5-4-13-29-17-22)20-30(19-24-6-2-3-7-27(24)31)28(34)23-11-15-35-16-12-23/h2-7,13,17,23,25-26H,8-12,14-16,18-20H2,1H3
InChIKeyRNTCDSGRBFGBMZ-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.63
Rot. Bonds3

About 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (PubChem CID 155993451) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.

Molecular Properties

Compound Name1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
PubChem CID155993451
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
SMILESCC(=O)N1CCC2CCC(CN(C(=O)C3CCOCC3)Cc3ccccc31)N2Cc1cccnc1
InChIInChI=1S/C28H36N4O3/c1-21(33)31-14-10-25-8-9-26(32(25)18-22-5-4-13-29-17-22)20-30(19-24-6-2-3-7-27(24)31)28(34)23-11-15-35-16-12-23/h2-7,13,17,23,25-26H,8-12,14-16,18-20H2,1H3
InChIKeyRNTCDSGRBFGBMZ-UHFFFAOYSA-N
XLogP3.63
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone with MolForge

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Related Compounds

2-[2-[11-acetyl-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-oxoethoxy]acetic acid
CID 110071639
1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110065953
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-[11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 110071606
1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110065957
1-[3-acetyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071399
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 133072959
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one
CID 110075249
1-[(1S,14R)-3-[4-methoxy-3-(piperidin-1-ylmethyl)benzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 133073590
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 133072919
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 133073435
1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one
CID 110071794

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
The IUPAC name of 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (CID 155993451) is 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.
What is the SMILES notation for 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
The canonical SMILES for 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is CC(=O)N1CCC2CCC(CN(C(=O)C3CCOCC3)Cc3ccccc31)N2Cc1cccnc1.
What is the InChIKey of 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
The InChIKey is RNTCDSGRBFGBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-21(33)31-14-10-25-8-9-26(32(25)18-22-5-4-13-29-17-22)20-30(19-24-6-2-3-7-27(24)31)28(34)23-11-15-35-16-12-23/h2-7,13,17,23,25-26H,8-12,14-16,18-20H2,1H3.
What are the key properties of 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone has a molecular weight of 476.62 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is sourced from PubChem (CID 155993451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).