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

C23H30N4O — CID 166618056

IUPAC[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2
InChIInChI=1S/C23H30N4O/c1-25-11-10-24-22(25)23(28)26-14-18-12-19(16-26)21-9-5-8-20(27(21)15-18)13-17-6-3-2-4-7-17/h2-4,6-7,10-11,18-21H,5,8-9,12-16H2,1H3/t18-,19+,20+,21-/m0/s1
InChIKeyNLYQDOJGAMRRAS-BQJUDKOJSA-N
MW378.52 g/mol
LogP2.98
Rot. Bonds3

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

[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 166618056) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID166618056
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2
InChIInChI=1S/C23H30N4O/c1-25-11-10-24-22(25)23(28)26-14-18-12-19(16-26)21-9-5-8-20(27(21)15-18)13-17-6-3-2-4-7-17/h2-4,6-7,10-11,18-21H,5,8-9,12-16H2,1H3/t18-,19+,20+,21-/m0/s1
InChIKeyNLYQDOJGAMRRAS-BQJUDKOJSA-N
XLogP2.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone 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
[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone
CID 166614046
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone
CID 166617678
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
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
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
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
[(1S,2S,4R,9S,10S)-2-benzyl-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(1-methylimidazol-2-yl)methanone
CID 110140875
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 164693789

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]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone (CID 166618056) is [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)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]-(1-methylimidazol-2-yl)methanone?
The InChIKey is NLYQDOJGAMRRAS-BQJUDKOJSA-N. The full InChI is InChI=1S/C23H30N4O/c1-25-11-10-24-22(25)23(28)26-14-18-12-19(16-26)21-9-5-8-20(27(21)15-18)13-17-6-3-2-4-7-17/h2-4,6-7,10-11,18-21H,5,8-9,12-16H2,1H3/t18-,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]-(1-methylimidazol-2-yl)methanone?
[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 378.52 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 166618056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).