(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C30H33NO — CID 6602236

IUPAC(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCc1ccc(-c2ccccc2)cc1)CC3
InChIInChI=1S/C30H33NO/c32-26-14-13-25-20-29-27-8-4-5-16-30(27,28(25)21-26)17-19-31(29)18-15-22-9-11-24(12-10-22)23-6-2-1-3-7-23/h1-3,6-7,9-14,21,27,29,32H,4-5,8,15-20H2/t27-,29+,30+/m0/s1
InChIKeyXIIYJXGKJLBSRJ-GNSPLJBXSA-N
MW423.60 g/mol
LogP6.36
Rot. Bonds4

About (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 6602236) has the molecular formula C30H33NO and a molecular weight of 423.60 g/mol. Its IUPAC name is (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID6602236
Molecular FormulaC30H33NO
Molecular Weight423.60 g/mol
Exact Mass423.26
IUPAC Name(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCc1ccc(-c2ccccc2)cc1)CC3
InChIInChI=1S/C30H33NO/c32-26-14-13-25-20-29-27-8-4-5-16-30(27,28(25)21-26)17-19-31(29)18-15-22-9-11-24(12-10-22)23-6-2-1-3-7-23/h1-3,6-7,9-14,21,27,29,32H,4-5,8,15-20H2/t27-,29+,30+/m0/s1
InChIKeyXIIYJXGKJLBSRJ-GNSPLJBXSA-N
XLogP6.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 6602236) is (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCc1ccc(-c2ccccc2)cc1)CC3.
What is the InChIKey of (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is XIIYJXGKJLBSRJ-GNSPLJBXSA-N. The full InChI is InChI=1S/C30H33NO/c32-26-14-13-25-20-29-27-8-4-5-16-30(27,28(25)21-26)17-19-31(29)18-15-22-9-11-24(12-10-22)23-6-2-1-3-7-23/h1-3,6-7,9-14,21,27,29,32H,4-5,8,15-20H2/t27-,29+,30+/m0/s1.
What are the key properties of (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 423.60 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 6602236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).