4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile

C24H25N3O2 — CID 133127913

IUPAC4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)cc1
InChIInChI=1S/C24H25N3O2/c25-12-16-1-3-17(4-2-16)13-27-14-20(19-5-6-21-22(11-19)29-15-28-21)24-23(27)18-7-9-26(24)10-8-18/h1-6,11,18,20,23-24H,7-10,13-15H2/t20-,23+,24+/m1/s1
InChIKeyPACMXHPMUAMKKH-QDSKXPNFSA-N
MW387.48 g/mol
LogP3.35
Rot. Bonds3

About 4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile

4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile (PubChem CID 133127913) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
PubChem CID133127913
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)cc1
InChIInChI=1S/C24H25N3O2/c25-12-16-1-3-17(4-2-16)13-27-14-20(19-5-6-21-22(11-19)29-15-28-21)24-23(27)18-7-9-26(24)10-8-18/h1-6,11,18,20,23-24H,7-10,13-15H2/t20-,23+,24+/m1/s1
InChIKeyPACMXHPMUAMKKH-QDSKXPNFSA-N
XLogP3.35
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(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
(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-[(2,5-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72893247
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
(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
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
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
(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)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133115411
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72905876

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile?
The IUPAC name of 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) is 4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile is N#Cc1ccc(CN2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)cc1.
What is the InChIKey of 4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile?
The InChIKey is PACMXHPMUAMKKH-QDSKXPNFSA-N. The full InChI is InChI=1S/C24H25N3O2/c25-12-16-1-3-17(4-2-16)13-27-14-20(19-5-6-21-22(11-19)29-15-28-21)24-23(27)18-7-9-26(24)10-8-18/h1-6,11,18,20,23-24H,7-10,13-15H2/t20-,23+,24+/m1/s1.
What are the key properties of 4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile?
4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile has a molecular weight of 387.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile is sourced from PubChem (CID 133127913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).