1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone

C23H33N3O2 — CID 110071654

IUPAC1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2N(C(C)=O)CCC2CCCC(C1)N2CC1CC1
InChIInChI=1S/C23H33N3O2/c1-17(27)24-15-20-6-3-4-9-23(20)25(18(2)28)13-12-21-7-5-8-22(16-24)26(21)14-19-10-11-19/h3-4,6,9,19,21-22H,5,7-8,10-16H2,1-2H3
InChIKeyJKXZQHNBESDMSY-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.42
Rot. Bonds2

About 1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone

1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone (PubChem CID 110071654) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone
PubChem CID110071654
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2N(C(C)=O)CCC2CCCC(C1)N2CC1CC1
InChIInChI=1S/C23H33N3O2/c1-17(27)24-15-20-6-3-4-9-23(20)25(18(2)28)13-12-21-7-5-8-22(16-24)26(21)14-19-10-11-19/h3-4,6,9,19,21-22H,5,7-8,10-16H2,1-2H3
InChIKeyJKXZQHNBESDMSY-UHFFFAOYSA-N
XLogP3.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one
CID 110071512
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-(4-chlorophenoxy)ethanone
CID 110071478
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one
CID 110071480
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110071457
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-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 155993228
1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 155993234
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-[2-(2-fluorophenyl)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993316
3-cyclohexyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one
CID 155993327

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone?
The IUPAC name of 1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone (CID 110071654) is 1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone is CC(=O)N1Cc2ccccc2N(C(C)=O)CCC2CCCC(C1)N2CC1CC1.
What is the InChIKey of 1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone?
The InChIKey is JKXZQHNBESDMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-17(27)24-15-20-6-3-4-9-23(20)25(18(2)28)13-12-21-7-5-8-22(16-24)26(21)14-19-10-11-19/h3-4,6,9,19,21-22H,5,7-8,10-16H2,1-2H3.
What are the key properties of 1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone?
1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone has a molecular weight of 383.54 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone is sourced from PubChem (CID 110071654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).