[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone

C22H30N2O — CID 166614046

IUPAC[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2
InChIInChI=1S/C22H30N2O/c25-22(18-9-10-18)23-13-17-11-19(15-23)21-8-4-7-20(24(21)14-17)12-16-5-2-1-3-6-16/h1-3,5-6,17-21H,4,7-15H2/t17-,19+,20+,21-/m0/s1
InChIKeyWKHGURDFLNXLOG-KCLUMXDGSA-N
MW338.50 g/mol
LogP3.34
Rot. Bonds3

About [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone

[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone (PubChem CID 166614046) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone
PubChem CID166614046
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2
InChIInChI=1S/C22H30N2O/c25-22(18-9-10-18)23-13-17-11-19(15-23)21-8-4-7-20(24(21)14-17)12-16-5-2-1-3-6-16/h1-3,5-6,17-21H,4,7-15H2/t17-,19+,20+,21-/m0/s1
InChIKeyWKHGURDFLNXLOG-KCLUMXDGSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone 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]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
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
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
2-[2-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethoxy]acetamide
CID 166620797
methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate
CID 166618091
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
[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone
CID 166618056
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
(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-[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyridin-3-ylethanone
CID 166617541
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone?
The IUPAC name of [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone (CID 166614046) is [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone.
What is the SMILES notation for [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone?
The canonical SMILES for [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone is O=C(C1CC1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2.
What is the InChIKey of [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone?
The InChIKey is WKHGURDFLNXLOG-KCLUMXDGSA-N. The full InChI is InChI=1S/C22H30N2O/c25-22(18-9-10-18)23-13-17-11-19(15-23)21-8-4-7-20(24(21)14-17)12-16-5-2-1-3-6-16/h1-3,5-6,17-21H,4,7-15H2/t17-,19+,20+,21-/m0/s1.
What are the key properties of [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone?
[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone has a molecular weight of 338.50 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone is sourced from PubChem (CID 166614046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).