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

C24H30N2O2 — CID 133119506

IUPAC(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccc(CN2C[C@H](c3ccc(OC)cc3)[C@H]3[C@@H]2C2CCN3CC2)cc1
InChIInChI=1S/C24H30N2O2/c1-27-20-7-3-17(4-8-20)15-26-16-22(18-5-9-21(28-2)10-6-18)24-23(26)19-11-13-25(24)14-12-19/h3-10,19,22-24H,11-16H2,1-2H3/t22-,23+,24+/m1/s1
InChIKeyICRSKDUWKULHKR-SGNDLWITSA-N
MW378.52 g/mol
LogP3.77
Rot. Bonds5

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

(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133119506) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133119506
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccc(CN2C[C@H](c3ccc(OC)cc3)[C@H]3[C@@H]2C2CCN3CC2)cc1
InChIInChI=1S/C24H30N2O2/c1-27-20-7-3-17(4-8-20)15-26-16-22(18-5-9-21(28-2)10-6-18)24-23(26)19-11-13-25(24)14-12-19/h3-10,19,22-24H,11-16H2,1-2H3/t22-,23+,24+/m1/s1
InChIKeyICRSKDUWKULHKR-SGNDLWITSA-N
XLogP3.77
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72903277
5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
CID 56887987
(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
(2R,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
(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
4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid
CID 133112340
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72898985
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
(2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72854068
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 133115228
(2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133109798

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133119506) is (2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is COc1ccc(CN2C[C@H](c3ccc(OC)cc3)[C@H]3[C@@H]2C2CCN3CC2)cc1.
What is the InChIKey of (2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is ICRSKDUWKULHKR-SGNDLWITSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-27-20-7-3-17(4-8-20)15-26-16-22(18-5-9-21(28-2)10-6-18)24-23(26)19-11-13-25(24)14-12-19/h3-10,19,22-24H,11-16H2,1-2H3/t22-,23+,24+/m1/s1.
What are the key properties of (2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 378.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133119506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).