2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol

C30H40N2O2 — CID 54756850

IUPAC2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1c2nc(-c3ccc4c(n3)[C@@H](C(C)(C)O)[C@H]3C[C@@H]4C3(C)C)ccc2[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C30H40N2O2/c1-27(2)17-13-19(27)23(29(5,6)33)25-15(17)9-11-21(31-25)22-12-10-16-18-14-20(28(18,3)4)24(26(16)32-22)30(7,8)34/h9-12,17-20,23-24,33-34H,13-14H2,1-8H3/t17-,18-,19+,20+,23-,24-/m0/s1
InChIKeyWIDCVIZUDFHXID-DKSCOYDSSA-N
MW460.66 g/mol
LogP6.14
Rot. Bonds3

About 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol

2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol (PubChem CID 54756850) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol
PubChem CID54756850
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC Name2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1c2nc(-c3ccc4c(n3)[C@@H](C(C)(C)O)[C@H]3C[C@@H]4C3(C)C)ccc2[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C30H40N2O2/c1-27(2)17-13-19(27)23(29(5,6)33)25-15(17)9-11-21(31-25)22-12-10-16-18-14-20(28(18,3)4)24(26(16)32-22)30(7,8)34/h9-12,17-20,23-24,33-34H,13-14H2,1-8H3/t17-,18-,19+,20+,23-,24-/m0/s1
InChIKeyWIDCVIZUDFHXID-DKSCOYDSSA-N
XLogP6.14
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol?
The IUPAC name of 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol (CID 54756850) is 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol.
What is the SMILES notation for 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol?
The canonical SMILES for 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol is CC(C)(O)[C@@H]1c2nc(-c3ccc4c(n3)[C@@H](C(C)(C)O)[C@H]3C[C@@H]4C3(C)C)ccc2[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol?
The InChIKey is WIDCVIZUDFHXID-DKSCOYDSSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-27(2)17-13-19(27)23(29(5,6)33)25-15(17)9-11-21(31-25)22-12-10-16-18-14-20(28(18,3)4)24(26(16)32-22)30(7,8)34/h9-12,17-20,23-24,33-34H,13-14H2,1-8H3/t17-,18-,19+,20+,23-,24-/m0/s1.
What are the key properties of 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol?
2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol has a molecular weight of 460.66 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,8S,9R)-5-[(1R,8S,9R)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol is sourced from PubChem (CID 54756850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).