1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid

C26H38N2O4 — CID 171707078

IUPAC1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid
SMILESO=C(CC1CCOCC1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2.O=CO
InChIInChI=1S/C25H36N2O2.CH2O2/c28-25(15-20-9-11-29-12-10-20)26-16-21-13-22(18-26)24-8-4-7-23(27(24)17-21)14-19-5-2-1-3-6-19;2-1-3/h1-3,5-6,20-24H,4,7-18H2;1H,(H,2,3)/t21-,22+,23+,24-;/m0./s1
InChIKeyGFZBYVMKGBFTDA-UNNHOATQSA-N
MW442.60 g/mol
LogP3.45
Rot. Bonds4

About 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid

1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid (PubChem CID 171707078) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid.

Molecular Properties

Compound Name1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid
PubChem CID171707078
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid
SMILESO=C(CC1CCOCC1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2.O=CO
InChIInChI=1S/C25H36N2O2.CH2O2/c28-25(15-20-9-11-29-12-10-20)26-16-21-13-22(18-26)24-8-4-7-23(27(24)17-21)14-19-5-2-1-3-6-19;2-1-3/h1-3,5-6,20-24H,4,7-18H2;1H,(H,2,3)/t21-,22+,23+,24-;/m0./s1
InChIKeyGFZBYVMKGBFTDA-UNNHOATQSA-N
XLogP3.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid with MolForge

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Related Compounds

1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone
CID 166613701
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166623926
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone
CID 166617678
[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone
CID 166614046
2-[2-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethoxy]acetamide
CID 166620797
1-[2-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 166612999
N-[1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-methyl-1-oxopropan-2-yl]acetamide
CID 166622873
methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate
CID 166618091
[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone
CID 166618056
(2R)-2-amino-3-phenyl-1-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166614908
1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 136581394
1-[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyridin-3-ylethanone
CID 166617541

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid?
The IUPAC name of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid (CID 171707078) is 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid.
What is the SMILES notation for 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid?
The canonical SMILES for 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid is O=C(CC1CCOCC1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2.O=CO.
What is the InChIKey of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid?
The InChIKey is GFZBYVMKGBFTDA-UNNHOATQSA-N. The full InChI is InChI=1S/C25H36N2O2.CH2O2/c28-25(15-20-9-11-29-12-10-20)26-16-21-13-22(18-26)24-8-4-7-23(27(24)17-21)14-19-5-2-1-3-6-19;2-1-3/h1-3,5-6,20-24H,4,7-18H2;1H,(H,2,3)/t21-,22+,23+,24-;/m0./s1.
What are the key properties of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid?
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid has a molecular weight of 442.60 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid is sourced from PubChem (CID 171707078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).