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

C21H24N4O2 — CID 72935090

IUPAC(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1ccnc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C21H24N4O2/c1-13-4-7-22-21(23-13)25-11-16(15-2-3-17-18(10-15)27-12-26-17)20-19(25)14-5-8-24(20)9-6-14/h2-4,7,10,14,16,19-20H,5-6,8-9,11-12H2,1H3/t16-,19+,20+/m0/s1
InChIKeyKZMBMTLMJKHSMB-PWIZWCRZSA-N
MW364.45 g/mol
LogP2.58
Rot. Bonds2

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

(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72935090) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72935090
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1ccnc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C21H24N4O2/c1-13-4-7-22-21(23-13)25-11-16(15-2-3-17-18(10-15)27-12-26-17)20-19(25)14-5-8-24(20)9-6-14/h2-4,7,10,14,16,19-20H,5-6,8-9,11-12H2,1H3/t16-,19+,20+/m0/s1
InChIKeyKZMBMTLMJKHSMB-PWIZWCRZSA-N
XLogP2.58
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-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-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72894827
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136754
(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
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 133133903
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753
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
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 133115741
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one
CID 72844680
[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone
CID 72846330
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72905876
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133121777
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72903277

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72935090) is (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is Cc1ccnc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)n1.
What is the InChIKey of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is KZMBMTLMJKHSMB-PWIZWCRZSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-13-4-7-22-21(23-13)25-11-16(15-2-3-17-18(10-15)27-12-26-17)20-19(25)14-5-8-24(20)9-6-14/h2-4,7,10,14,16,19-20H,5-6,8-9,11-12H2,1H3/t16-,19+,20+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 364.45 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72935090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).