[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone

C22H26N2O2S — CID 72913441

IUPAC[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccc(C)s3)[C@@H]3C4CCN(CC4)[C@H]23)c1
InChIInChI=1S/C22H26N2O2S/c1-14-6-7-19(27-14)22(25)24-13-18(16-4-3-5-17(12-16)26-2)21-20(24)15-8-10-23(21)11-9-15/h3-7,12,15,18,20-21H,8-11,13H2,1-2H3/t18-,20-,21-/m1/s1
InChIKeyQZCWLPCRXJAJNY-HMXCVIKNSA-N
MW382.53 g/mol
LogP3.77
Rot. Bonds3

About [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone

[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 72913441) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID72913441
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccc(C)s3)[C@@H]3C4CCN(CC4)[C@H]23)c1
InChIInChI=1S/C22H26N2O2S/c1-14-6-7-19(27-14)22(25)24-13-18(16-4-3-5-17(12-16)26-2)21-20(24)15-8-10-23(21)11-9-15/h3-7,12,15,18,20-21H,8-11,13H2,1-2H3/t18-,20-,21-/m1/s1
InChIKeyQZCWLPCRXJAJNY-HMXCVIKNSA-N
XLogP3.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

[(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]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56917874
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
[(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
[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone
CID 133138741
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
1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 92559341
(3-hydroxy-2-methylphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56862483

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone (CID 72913441) is [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone is COc1cccc([C@H]2CN(C(=O)c3ccc(C)s3)[C@@H]3C4CCN(CC4)[C@H]23)c1.
What is the InChIKey of [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is QZCWLPCRXJAJNY-HMXCVIKNSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-14-6-7-19(27-14)22(25)24-13-18(16-4-3-5-17(12-16)26-2)21-20(24)15-8-10-23(21)11-9-15/h3-7,12,15,18,20-21H,8-11,13H2,1-2H3/t18-,20-,21-/m1/s1.
What are the key properties of [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone?
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 382.53 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 72913441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).