(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

C21H31N3O — CID 72898985

IUPAC(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccc([C@@H]2CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C21H31N3O/c1-25-18-4-2-15(3-5-18)19-14-24(17-6-10-22-11-7-17)20-16-8-12-23(13-9-16)21(19)20/h2-5,16-17,19-22H,6-14H2,1H3/t19-,20+,21+/m0/s1
InChIKeyUAKQKJBSOSJQHI-PWRODBHTSA-N
MW341.50 g/mol
LogP2.31
Rot. Bonds3

About (2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72898985) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72898985
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccc([C@@H]2CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C21H31N3O/c1-25-18-4-2-15(3-5-18)19-14-24(17-6-10-22-11-7-17)20-16-8-12-23(13-9-16)21(19)20/h2-5,16-17,19-22H,6-14H2,1H3/t19-,20+,21+/m0/s1
InChIKeyUAKQKJBSOSJQHI-PWRODBHTSA-N
XLogP2.31
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 72905876
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
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1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
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CID 133135267
(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
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2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3,4-thiadiazole
CID 56881934
(4-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72918490
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CID 133115228
2-(dimethylamino)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 72891450

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72898985) is (2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is COc1ccc([C@@H]2CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1.
What is the InChIKey of (2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is UAKQKJBSOSJQHI-PWRODBHTSA-N. The full InChI is InChI=1S/C21H31N3O/c1-25-18-4-2-15(3-5-18)19-14-24(17-6-10-22-11-7-17)20-16-8-12-23(13-9-16)21(19)20/h2-5,16-17,19-22H,6-14H2,1H3/t19-,20+,21+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 341.50 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72898985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).