1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone

C23H33N3O2 — CID 110140858

IUPAC1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone
SMILESCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CN(C)C
InChIInChI=1S/C23H33N3O2/c1-16(27)25-18(13-17-9-6-5-7-10-17)19-14-23(2)20(25)11-8-12-21(23)26(19)22(28)15-24(3)4/h5-7,9-10,18-21H,8,11-15H2,1-4H3/t18-,19-,20+,21-,23+/m0/s1
InChIKeyGEUJOUUJACJAII-KHYDEXNFSA-N
MW383.54 g/mol
LogP2.55
Rot. Bonds4

About 1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone

1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone (PubChem CID 110140858) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone
PubChem CID110140858
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone
SMILESCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CN(C)C
InChIInChI=1S/C23H33N3O2/c1-16(27)25-18(13-17-9-6-5-7-10-17)19-14-23(2)20(25)11-8-12-21(23)26(19)22(28)15-24(3)4/h5-7,9-10,18-21H,8,11-15H2,1-4H3/t18-,19-,20+,21-,23+/m0/s1
InChIKeyGEUJOUUJACJAII-KHYDEXNFSA-N
XLogP2.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone
CID 129458213
1-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]pyrimidin-2-one
CID 110141195
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110141397
1-[(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-11-(1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110140094
1-[(1S,2S,4R,8S,9R)-2-benzyl-9-methyl-11-(1,3-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110140103
3-[(1S,2R,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]benzoic acid
CID 129455889
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone
CID 110140318
1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
CID 110140101
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,2-oxazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140097
N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide
CID 110141090
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-oxazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140107
1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
CID 110141319

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone (CID 110140858) is 1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone is CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CN(C)C.
What is the InChIKey of 1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone?
The InChIKey is GEUJOUUJACJAII-KHYDEXNFSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-16(27)25-18(13-17-9-6-5-7-10-17)19-14-23(2)20(25)11-8-12-21(23)26(19)22(28)15-24(3)4/h5-7,9-10,18-21H,8,11-15H2,1-4H3/t18-,19-,20+,21-,23+/m0/s1.
What are the key properties of 1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone?
1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone has a molecular weight of 383.54 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 110140858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).