(2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C23H32N4O — CID 133114233

IUPAC(2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCn1cc(CN2C[C@H](c3ccc(OC)cc3)[C@H]3[C@@H]2C2CCN3CC2)c(C)n1
InChIInChI=1S/C23H32N4O/c1-4-27-14-19(16(2)24-27)13-26-15-21(17-5-7-20(28-3)8-6-17)23-22(26)18-9-11-25(23)12-10-18/h5-8,14,18,21-23H,4,9-13,15H2,1-3H3/t21-,22+,23+/m1/s1
InChIKeyXGTOENYDHUBVDG-VJBWXMMDSA-N
MW380.54 g/mol
LogP3.28
Rot. Bonds5

About (2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133114233) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is (2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133114233
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name(2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCn1cc(CN2C[C@H](c3ccc(OC)cc3)[C@H]3[C@@H]2C2CCN3CC2)c(C)n1
InChIInChI=1S/C23H32N4O/c1-4-27-14-19(16(2)24-27)13-26-15-21(17-5-7-20(28-3)8-6-17)23-22(26)18-9-11-25(23)12-10-18/h5-8,14,18,21-23H,4,9-13,15H2,1-3H3/t21-,22+,23+/m1/s1
InChIKeyXGTOENYDHUBVDG-VJBWXMMDSA-N
XLogP3.28
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133125344
5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
CID 56887987
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72903277
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
(2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133137625
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 133115228
(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72898985
(2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56891365
2-(dimethylamino)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 72891450
2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 56887470

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133114233) is (2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is CCn1cc(CN2C[C@H](c3ccc(OC)cc3)[C@H]3[C@@H]2C2CCN3CC2)c(C)n1.
What is the InChIKey of (2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is XGTOENYDHUBVDG-VJBWXMMDSA-N. The full InChI is InChI=1S/C23H32N4O/c1-4-27-14-19(16(2)24-27)13-26-15-21(17-5-7-20(28-3)8-6-17)23-22(26)18-9-11-25(23)12-10-18/h5-8,14,18,21-23H,4,9-13,15H2,1-3H3/t21-,22+,23+/m1/s1.
What are the key properties of (2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 380.54 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133114233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).