(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C22H30N4O — CID 56895087

IUPAC(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1cccc([C@@H]2CN(CCCn3cccn3)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C22H30N4O/c1-27-19-6-2-5-18(15-19)20-16-25(10-4-12-26-11-3-9-23-26)21-17-7-13-24(14-8-17)22(20)21/h2-3,5-6,9,11,15,17,20-22H,4,7-8,10,12-14,16H2,1H3/t20-,21+,22+/m0/s1
InChIKeyBXFPTKGYIXTJQF-BHDDXSALSA-N
MW366.51 g/mol
LogP2.84
Rot. Bonds6

About (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 56895087) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID56895087
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1cccc([C@@H]2CN(CCCn3cccn3)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C22H30N4O/c1-27-19-6-2-5-18(15-19)20-16-25(10-4-12-26-11-3-9-23-26)21-17-7-13-24(14-8-17)22(20)21/h2-3,5-6,9,11,15,17,20-22H,4,7-8,10,12-14,16H2,1H3/t20-,21+,22+/m0/s1
InChIKeyBXFPTKGYIXTJQF-BHDDXSALSA-N
XLogP2.84
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887413
5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
CID 56893865
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 56887470
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490
(2R,3S,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887688
1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylsulfanylethanone
CID 56885133
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(tetrazol-1-yl)ethanone
CID 133115052
2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56912887
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 133132327
6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
CID 72935804
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 56895087) is (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is COc1cccc([C@@H]2CN(CCCn3cccn3)[C@@H]3C4CCN(CC4)[C@@H]32)c1.
What is the InChIKey of (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is BXFPTKGYIXTJQF-BHDDXSALSA-N. The full InChI is InChI=1S/C22H30N4O/c1-27-19-6-2-5-18(15-19)20-16-25(10-4-12-26-11-3-9-23-26)21-17-7-13-24(14-8-17)22(20)21/h2-3,5-6,9,11,15,17,20-22H,4,7-8,10,12-14,16H2,1H3/t20-,21+,22+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 366.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 56895087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).