3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one

C23H28N4O3 — CID 166622725

IUPAC3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)c5ncc[nH]c5=O)C4)CN23)cc1
InChIInChI=1S/C23H28N4O3/c1-30-18-7-5-16(6-8-18)19-3-2-4-20-17-11-15(13-27(19)20)12-26(14-17)23(29)21-22(28)25-10-9-24-21/h5-10,15,17,19-20H,2-4,11-14H2,1H3,(H,25,28)/t15-,17+,19+,20-/m0/s1
InChIKeyAQHPUMWVRNHCBO-ZSXHRAQDSA-N
MW408.50 g/mol
LogP2.47
Rot. Bonds3

About 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one

3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one (PubChem CID 166622725) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
PubChem CID166622725
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)c5ncc[nH]c5=O)C4)CN23)cc1
InChIInChI=1S/C23H28N4O3/c1-30-18-7-5-16(6-8-18)19-3-2-4-20-17-11-15(13-27(19)20)12-26(14-17)23(29)21-22(28)25-10-9-24-21/h5-10,15,17,19-20H,2-4,11-14H2,1H3,(H,25,28)/t15-,17+,19+,20-/m0/s1
InChIKeyAQHPUMWVRNHCBO-ZSXHRAQDSA-N
XLogP2.47
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one with MolForge

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Related Compounds

6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166620690
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 166612447
5-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
CID 166619963
(2R)-2-hydroxy-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166621215
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 166614780
1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one
CID 166618652
(2S)-2-amino-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylbutan-1-one;dihydrochloride
CID 171322188
[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea
CID 166616362
2-(cyclopropylamino)-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;dihydrochloride
CID 171322649
1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone
CID 165420782
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-propan-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165427778
(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165425451

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one (CID 166622725) is 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one is COc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)c5ncc[nH]c5=O)C4)CN23)cc1.
What is the InChIKey of 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one?
The InChIKey is AQHPUMWVRNHCBO-ZSXHRAQDSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-30-18-7-5-16(6-8-18)19-3-2-4-20-17-11-15(13-27(19)20)12-26(14-17)23(29)21-22(28)25-10-9-24-21/h5-10,15,17,19-20H,2-4,11-14H2,1H3,(H,25,28)/t15-,17+,19+,20-/m0/s1.
What are the key properties of 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one?
3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one has a molecular weight of 408.50 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one is sourced from PubChem (CID 166622725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).