[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone

C21H26N4O2 — CID 133136063

IUPAC[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3nc[nH]c3C)[C@H]3C4CCN(CC4)[C@@H]23)c1
InChIInChI=1S/C21H26N4O2/c1-13-18(23-12-22-13)21(26)25-11-17(15-4-3-5-16(10-15)27-2)20-19(25)14-6-8-24(20)9-7-14/h3-5,10,12,14,17,19-20H,6-9,11H2,1-2H3,(H,22,23)/t17-,19+,20+/m1/s1
InChIKeyXOSSXMYPQXXCGE-HOJAQTOUSA-N
MW366.47 g/mol
LogP2.43
Rot. Bonds3

About [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone

[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone (PubChem CID 133136063) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone
PubChem CID133136063
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3nc[nH]c3C)[C@H]3C4CCN(CC4)[C@@H]23)c1
InChIInChI=1S/C21H26N4O2/c1-13-18(23-12-22-13)21(26)25-11-17(15-4-3-5-16(10-15)27-2)20-19(25)14-6-8-24(20)9-7-14/h3-5,10,12,14,17,19-20H,6-9,11H2,1-2H3,(H,22,23)/t17-,19+,20+/m1/s1
InChIKeyXOSSXMYPQXXCGE-HOJAQTOUSA-N
XLogP2.43
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56917874
[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone
CID 133138741
[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methylfuran-3-yl)methanone
CID 56911121
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone
CID 72913441
furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56885909
1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylsulfanylethanone
CID 56885133
2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56912887
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 133132327
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(tetrazol-1-yl)ethanone
CID 133115052
(3-hydroxy-2-methylphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56862483
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone?
The IUPAC name of [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone (CID 133136063) is [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone.
What is the SMILES notation for [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone?
The canonical SMILES for [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone is COc1cccc([C@H]2CN(C(=O)c3nc[nH]c3C)[C@H]3C4CCN(CC4)[C@@H]23)c1.
What is the InChIKey of [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone?
The InChIKey is XOSSXMYPQXXCGE-HOJAQTOUSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13-18(23-12-22-13)21(26)25-11-17(15-4-3-5-16(10-15)27-2)20-19(25)14-6-8-24(20)9-7-14/h3-5,10,12,14,17,19-20H,6-9,11H2,1-2H3,(H,22,23)/t17-,19+,20+/m1/s1.
What are the key properties of [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone?
[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone has a molecular weight of 366.47 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone is sourced from PubChem (CID 133136063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).