(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

C22H28N2O — CID 56869809

IUPAC(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCc1ccc(CN2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)o1
InChIInChI=1S/C22H28N2O/c1-2-18-8-9-19(25-18)14-24-15-20(16-6-4-3-5-7-16)22-21(24)17-10-12-23(22)13-11-17/h3-9,17,20-22H,2,10-15H2,1H3/t20-,21-,22-/m1/s1
InChIKeyHHWQQXRZFKOKJH-YPAWHYETSA-N
MW336.48 g/mol
LogP3.90
Rot. Bonds4

About (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 56869809) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID56869809
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCc1ccc(CN2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)o1
InChIInChI=1S/C22H28N2O/c1-2-18-8-9-19(25-18)14-24-15-20(16-6-4-3-5-7-16)22-21(24)17-10-12-23(22)13-11-17/h3-9,17,20-22H,2,10-15H2,1H3/t20-,21-,22-/m1/s1
InChIKeyHHWQQXRZFKOKJH-YPAWHYETSA-N
XLogP3.90
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S,6S)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133123738
(2R,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid
CID 133112340
4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56905459
4-ethyl-2-methyl-5-[[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56885992
5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-N-propylpyrimidin-2-amine
CID 56866142
3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride
CID 72941433
ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate
CID 56889892
[5-(methoxymethyl)furan-2-yl]-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56861335
(2R,3R,6R)-3-(4-methylphenyl)-5-(pyridin-2-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56901549
(2R,3S,6R)-5-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56903207
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 56869809) is (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane is CCc1ccc(CN2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)o1.
What is the InChIKey of (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is HHWQQXRZFKOKJH-YPAWHYETSA-N. The full InChI is InChI=1S/C22H28N2O/c1-2-18-8-9-19(25-18)14-24-15-20(16-6-4-3-5-7-16)22-21(24)17-10-12-23(22)13-11-17/h3-9,17,20-22H,2,10-15H2,1H3/t20-,21-,22-/m1/s1.
What are the key properties of (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 336.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 56869809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).