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

C22H26N4O2 — CID 133138741

IUPAC[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3cncnc3C)[C@H]3C4CCN(CC4)[C@@H]23)c1
InChIInChI=1S/C22H26N4O2/c1-14-18(11-23-13-24-14)22(27)26-12-19(16-4-3-5-17(10-16)28-2)21-20(26)15-6-8-25(21)9-7-15/h3-5,10-11,13,15,19-21H,6-9,12H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyFTFDFJPZBKNWBC-HKBOAZHASA-N
MW378.48 g/mol
LogP2.50
Rot. Bonds3

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

[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 133138741) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID133138741
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3cncnc3C)[C@H]3C4CCN(CC4)[C@@H]23)c1
InChIInChI=1S/C22H26N4O2/c1-14-18(11-23-13-24-14)22(27)26-12-19(16-4-3-5-17(10-16)28-2)21-20(26)15-6-8-25(21)9-7-15/h3-5,10-11,13,15,19-21H,6-9,12H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyFTFDFJPZBKNWBC-HKBOAZHASA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-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
[(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
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone
CID 72913441
[(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
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
(3-hydroxy-2-methylphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56862483
5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one
CID 56883086
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
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550

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]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone (CID 133138741) is [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-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]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone is COc1cccc([C@H]2CN(C(=O)c3cncnc3C)[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]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is FTFDFJPZBKNWBC-HKBOAZHASA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-18(11-23-13-24-14)22(27)26-12-19(16-4-3-5-17(10-16)28-2)21-20(26)15-6-8-25(21)9-7-15/h3-5,10-11,13,15,19-21H,6-9,12H2,1-2H3/t19-,20+,21+/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]-(4-methylpyrimidin-5-yl)methanone?
[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 378.48 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 133138741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).