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

C24H30N2O — CID 5485942

IUPAC(1R,9R,10R)-17-[2-(4-aminophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESNc1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1
InChIInChI=1S/C24H30N2O/c25-19-7-4-17(5-8-19)10-13-26-14-12-24-11-2-1-3-21(24)23(26)15-18-6-9-20(27)16-22(18)24/h4-9,16,21,23,27H,1-3,10-15,25H2/t21-,23+,24+/m0/s1
InChIKeyZRCMOECJOLTRBV-QPTUXGOLSA-N
MW362.52 g/mol
LogP4.28
Rot. Bonds3

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

(1R,9R,10R)-17-[2-(4-aminophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 5485942) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is (1R,9R,10R)-17-[2-(4-aminophenyl)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-aminophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID5485942
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name(1R,9R,10R)-17-[2-(4-aminophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESNc1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1
InChIInChI=1S/C24H30N2O/c25-19-7-4-17(5-8-19)10-13-26-14-12-24-11-2-1-3-21(24)23(26)15-18-6-9-20(27)16-22(18)24/h4-9,16,21,23,27H,1-3,10-15,25H2/t21-,23+,24+/m0/s1
InChIKeyZRCMOECJOLTRBV-QPTUXGOLSA-N
XLogP4.28
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-[2-(4-aminophenyl)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-aminophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 5485942) is (1R,9R,10R)-17-[2-(4-aminophenyl)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-aminophenyl)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-aminophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is Nc1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1.
What is the InChIKey of (1R,9R,10R)-17-[2-(4-aminophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is ZRCMOECJOLTRBV-QPTUXGOLSA-N. The full InChI is InChI=1S/C24H30N2O/c25-19-7-4-17(5-8-19)10-13-26-14-12-24-11-2-1-3-21(24)23(26)15-18-6-9-20(27)16-22(18)24/h4-9,16,21,23,27H,1-3,10-15,25H2/t21-,23+,24+/m0/s1.
What are the key properties of (1R,9R,10R)-17-[2-(4-aminophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1R,9R,10R)-17-[2-(4-aminophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 362.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-[2-(4-aminophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 5485942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).