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

C24H28N2O3 — CID 72903277

IUPAC(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)cc1
InChIInChI=1S/C24H28N2O3/c1-27-19-5-2-16(3-6-19)13-26-14-20(18-4-7-21-22(12-18)29-15-28-21)24-23(26)17-8-10-25(24)11-9-17/h2-7,12,17,20,23-24H,8-11,13-15H2,1H3/t20-,23+,24+/m0/s1
InChIKeyDVWAISVTHTWIGF-TUACAJSNSA-N
MW392.50 g/mol
LogP3.49
Rot. Bonds4

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

(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72903277) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72903277
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)cc1
InChIInChI=1S/C24H28N2O3/c1-27-19-5-2-16(3-6-19)13-26-14-20(18-4-7-21-22(12-18)29-15-28-21)24-23(26)17-8-10-25(24)11-9-17/h2-7,12,17,20,23-24H,8-11,13-15H2,1H3/t20-,23+,24+/m0/s1
InChIKeyDVWAISVTHTWIGF-TUACAJSNSA-N
XLogP3.49
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.49
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
4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 133127913
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56882111
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133138494
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72857967
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,5-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72893247
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133122620
2-[[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56883654
5-[[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
CID 56884290
(2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133115411
4-[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoic acid
CID 56906162
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72903277) is (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is COc1ccc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)cc1.
What is the InChIKey of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is DVWAISVTHTWIGF-TUACAJSNSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-27-19-5-2-16(3-6-19)13-26-14-20(18-4-7-21-22(12-18)29-15-28-21)24-23(26)17-8-10-25(24)11-9-17/h2-7,12,17,20,23-24H,8-11,13-15H2,1H3/t20-,23+,24+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 392.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72903277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).