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

C53H54N2O2 — CID 102140115

IUPAC[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol
SMILESCC(C)(c1ccc2c(n1)[C@H](C(O)(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2C1(C)C)c1ccc2c(n1)[C@H](C(O)(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2C1(C)C
InChIInChI=1S/C53H54N2O2/c1-49(2)39-31-41(49)45(52(56,33-19-11-7-12-20-33)34-21-13-8-14-22-34)47-37(39)27-29-43(54-47)51(5,6)44-30-28-38-40-32-42(50(40,3)4)46(48(38)55-44)53(57,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-30,39-42,45-46,56-57H,31-32H2,1-6H3/t39-,40-,41+,42+,45-,46-/m1/s1
InChIKeyAUPJZSCQULSUJG-OTGRYSAASA-N
MW751.03 g/mol
LogP11.13
Rot. Bonds8

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

[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol (PubChem CID 102140115) has the molecular formula C53H54N2O2 and a molecular weight of 751.03 g/mol. Its IUPAC name is [(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol
PubChem CID102140115
Molecular FormulaC53H54N2O2
Molecular Weight751.03 g/mol
Exact Mass750.42
IUPAC Name[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol
SMILESCC(C)(c1ccc2c(n1)[C@H](C(O)(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2C1(C)C)c1ccc2c(n1)[C@H](C(O)(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2C1(C)C
InChIInChI=1S/C53H54N2O2/c1-49(2)39-31-41(49)45(52(56,33-19-11-7-12-20-33)34-21-13-8-14-22-34)47-37(39)27-29-43(54-47)51(5,6)44-30-28-38-40-32-42(50(40,3)4)46(48(38)55-44)53(57,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-30,39-42,45-46,56-57H,31-32H2,1-6H3/t39-,40-,41+,42+,45-,46-/m1/s1
InChIKeyAUPJZSCQULSUJG-OTGRYSAASA-N
XLogP11.13
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.03
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol?
The IUPAC name of [(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol (CID 102140115) is [(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol.
What is the SMILES notation for [(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol?
The canonical SMILES for [(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol is CC(C)(c1ccc2c(n1)[C@H](C(O)(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2C1(C)C)c1ccc2c(n1)[C@H](C(O)(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2C1(C)C.
What is the InChIKey of [(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol?
The InChIKey is AUPJZSCQULSUJG-OTGRYSAASA-N. The full InChI is InChI=1S/C53H54N2O2/c1-49(2)39-31-41(49)45(52(56,33-19-11-7-12-20-33)34-21-13-8-14-22-34)47-37(39)27-29-43(54-47)51(5,6)44-30-28-38-40-32-42(50(40,3)4)46(48(38)55-44)53(57,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-30,39-42,45-46,56-57H,31-32H2,1-6H3/t39-,40-,41+,42+,45-,46-/m1/s1.
What are the key properties of [(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol?
[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol has a molecular weight of 751.03 g/mol, XLogP of 11.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-[hydroxy(diphenyl)methyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]-diphenylmethanol is sourced from PubChem (CID 102140115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).