1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone

C26H30N2O2 — CID 11223384

IUPAC1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone
SMILESCC1(C)[C@H]2Cc3cc(C(=O)C(O)c4cc5c(cn4)[C@@H]4C[C@H](C5)C4(C)C)ncc3[C@@H]1C2
InChIInChI=1S/C26H30N2O2/c1-25(2)15-5-13-7-21(27-11-17(13)19(25)9-15)23(29)24(30)22-8-14-6-16-10-20(26(16,3)4)18(14)12-28-22/h7-8,11-12,15-16,19-20,23,29H,5-6,9-10H2,1-4H3/t15-,16-,19-,20-,23?/m0/s1
InChIKeyUOQMTKKPIREMPN-ZWIIELQUSA-N
MW402.54 g/mol
LogP4.76
Rot. Bonds3

About 1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone

1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone (PubChem CID 11223384) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone
PubChem CID11223384
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone
SMILESCC1(C)[C@H]2Cc3cc(C(=O)C(O)c4cc5c(cn4)[C@@H]4C[C@H](C5)C4(C)C)ncc3[C@@H]1C2
InChIInChI=1S/C26H30N2O2/c1-25(2)15-5-13-7-21(27-11-17(13)19(25)9-15)23(29)24(30)22-8-14-6-16-10-20(26(16,3)4)18(14)12-28-22/h7-8,11-12,15-16,19-20,23,29H,5-6,9-10H2,1-4H3/t15-,16-,19-,20-,23?/m0/s1
InChIKeyUOQMTKKPIREMPN-ZWIIELQUSA-N
XLogP4.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone?
The IUPAC name of 1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone (CID 11223384) is 1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone is CC1(C)[C@H]2Cc3cc(C(=O)C(O)c4cc5c(cn4)[C@@H]4C[C@H](C5)C4(C)C)ncc3[C@@H]1C2.
What is the InChIKey of 1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone?
The InChIKey is UOQMTKKPIREMPN-ZWIIELQUSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-25(2)15-5-13-7-21(27-11-17(13)19(25)9-15)23(29)24(30)22-8-14-6-16-10-20(26(16,3)4)18(14)12-28-22/h7-8,11-12,15-16,19-20,23,29H,5-6,9-10H2,1-4H3/t15-,16-,19-,20-,23?/m0/s1.
What are the key properties of 1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone?
1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone has a molecular weight of 402.54 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 11223384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).