(2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C22H27N3 — CID 133109798

IUPAC(2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1ccc([C@@H]2CN(Cc3cccnc3)[C@H]3C4CCN(CC4)[C@@H]23)cc1
InChIInChI=1S/C22H27N3/c1-16-4-6-18(7-5-16)20-15-25(14-17-3-2-10-23-13-17)21-19-8-11-24(12-9-19)22(20)21/h2-7,10,13,19-22H,8-9,11-12,14-15H2,1H3/t20-,21-,22-/m0/s1
InChIKeySQBDYNOVLVLJIU-FKBYEOEOSA-N
MW333.48 g/mol
LogP3.45
Rot. Bonds3

About (2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133109798) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is (2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133109798
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name(2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1ccc([C@@H]2CN(Cc3cccnc3)[C@H]3C4CCN(CC4)[C@@H]23)cc1
InChIInChI=1S/C22H27N3/c1-16-4-6-18(7-5-16)20-15-25(14-17-3-2-10-23-13-17)21-19-8-11-24(12-9-19)22(20)21/h2-7,10,13,19-22H,8-9,11-12,14-15H2,1H3/t20-,21-,22-/m0/s1
InChIKeySQBDYNOVLVLJIU-FKBYEOEOSA-N
XLogP3.45
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
(2S,3R,6S)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133116679
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-N-propylpyrimidin-2-amine
CID 56866142
4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid
CID 133112340
3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
CID 56915368
N-(4-methylphenyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 4040204
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
(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
3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 56893654

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133109798) is (2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is Cc1ccc([C@@H]2CN(Cc3cccnc3)[C@H]3C4CCN(CC4)[C@@H]23)cc1.
What is the InChIKey of (2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is SQBDYNOVLVLJIU-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H27N3/c1-16-4-6-18(7-5-16)20-15-25(14-17-3-2-10-23-13-17)21-19-8-11-24(12-9-19)22(20)21/h2-7,10,13,19-22H,8-9,11-12,14-15H2,1H3/t20-,21-,22-/m0/s1.
What are the key properties of (2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 333.48 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133109798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).