[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone

C16H22N4O — CID 110140178

IUPAC[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone
SMILESC[C@@]12C[C@H]3CN[C@@H]1CCCC[C@@H]2N3C(=O)c1cccnn1
InChIInChI=1S/C16H22N4O/c1-16-9-11-10-17-13(16)6-2-3-7-14(16)20(11)15(21)12-5-4-8-18-19-12/h4-5,8,11,13-14,17H,2-3,6-7,9-10H2,1H3/t11-,13+,14-,16+/m0/s1
InChIKeyJXEVQHPKBBJYPZ-ZGMNHVEMSA-N
MW286.38 g/mol
LogP1.61
Rot. Bonds1

About [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone

[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone (PubChem CID 110140178) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone
PubChem CID110140178
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone
SMILESC[C@@]12C[C@H]3CN[C@@H]1CCCC[C@@H]2N3C(=O)c1cccnn1
InChIInChI=1S/C16H22N4O/c1-16-9-11-10-17-13(16)6-2-3-7-14(16)20(11)15(21)12-5-4-8-18-19-12/h4-5,8,11,13-14,17H,2-3,6-7,9-10H2,1H3/t11-,13+,14-,16+/m0/s1
InChIKeyJXEVQHPKBBJYPZ-ZGMNHVEMSA-N
XLogP1.61
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 110141211
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridazin-3-ylmethanone
CID 110140170
[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110140191
[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 110140441
[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone
CID 110140579
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyrazin-2-ylmethanone
CID 110140132
(1S,4R,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 110134554
[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone
CID 110140228
(1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 124945346
1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110141991
1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110142252
[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone
CID 110141755

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone?
The IUPAC name of [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone (CID 110140178) is [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone.
What is the SMILES notation for [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone?
The canonical SMILES for [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone is C[C@@]12C[C@H]3CN[C@@H]1CCCC[C@@H]2N3C(=O)c1cccnn1.
What is the InChIKey of [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone?
The InChIKey is JXEVQHPKBBJYPZ-ZGMNHVEMSA-N. The full InChI is InChI=1S/C16H22N4O/c1-16-9-11-10-17-13(16)6-2-3-7-14(16)20(11)15(21)12-5-4-8-18-19-12/h4-5,8,11,13-14,17H,2-3,6-7,9-10H2,1H3/t11-,13+,14-,16+/m0/s1.
What are the key properties of [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone?
[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone has a molecular weight of 286.38 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone is sourced from PubChem (CID 110140178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).