(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

C24H29N3O2 — CID 133138494

IUPAC(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCc1ccc(CN2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)nc1
InChIInChI=1S/C24H29N3O2/c1-2-16-3-5-19(25-12-16)13-27-14-20(18-4-6-21-22(11-18)29-15-28-21)24-23(27)17-7-9-26(24)10-8-17/h3-6,11-12,17,20,23-24H,2,7-10,13-15H2,1H3/t20-,23+,24+/m1/s1
InChIKeyFZJMJRVRCMNHNJ-QDSKXPNFSA-N
MW391.52 g/mol
LogP3.43
Rot. Bonds4

About (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133138494) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133138494
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCc1ccc(CN2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)nc1
InChIInChI=1S/C24H29N3O2/c1-2-16-3-5-19(25-12-16)13-27-14-20(18-4-6-21-22(11-18)29-15-28-21)24-23(27)17-7-9-26(24)10-8-17/h3-6,11-12,17,20,23-24H,2,7-10,13-15H2,1H3/t20-,23+,24+/m1/s1
InChIKeyFZJMJRVRCMNHNJ-QDSKXPNFSA-N
XLogP3.43
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane with MolForge

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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
(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
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
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
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56882111
(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
(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-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753
(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
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72894827

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (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) is (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is CCc1ccc(CN2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)nc1.
What is the InChIKey of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is FZJMJRVRCMNHNJ-QDSKXPNFSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-16-3-5-19(25-12-16)13-27-14-20(18-4-6-21-22(11-18)29-15-28-21)24-23(27)17-7-9-26(24)10-8-17/h3-6,11-12,17,20,23-24H,2,7-10,13-15H2,1H3/t20-,23+,24+/m1/s1.
What are the key properties of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 391.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133138494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).