(1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol

C21H23NO — CID 90679137

IUPAC(1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
SMILESO[C@@H]1CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIInChI=1S/C21H23NO/c23-16-10-11-22-13-19-17-6-2-1-4-14(17)8-9-15-5-3-7-18(21(15)19)20(22)12-16/h1-7,16,19-20,23H,8-13H2/t16-,19+,20+/m1/s1
InChIKeyXUHRGKHBKNEUCQ-UXPWSPDFSA-N
MW305.42 g/mol
LogP3.43
Rot. Bonds

About (1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol

(1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol (PubChem CID 90679137) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol.

Molecular Properties

Compound Name(1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
PubChem CID90679137
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
SMILESO[C@@H]1CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIInChI=1S/C21H23NO/c23-16-10-11-22-13-19-17-6-2-1-4-14(17)8-9-15-5-3-7-18(21(15)19)20(22)12-16/h1-7,16,19-20,23H,8-13H2/t16-,19+,20+/m1/s1
InChIKeyXUHRGKHBKNEUCQ-UXPWSPDFSA-N
XLogP3.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
The IUPAC name of (1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol (CID 90679137) is (1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol.
What is the SMILES notation for (1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
The canonical SMILES for (1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol is O[C@@H]1CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1.
What is the InChIKey of (1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
The InChIKey is XUHRGKHBKNEUCQ-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H23NO/c23-16-10-11-22-13-19-17-6-2-1-4-14(17)8-9-15-5-3-7-18(21(15)19)20(22)12-16/h1-7,16,19-20,23H,8-13H2/t16-,19+,20+/m1/s1.
What are the key properties of (1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
(1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol has a molecular weight of 305.42 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol is sourced from PubChem (CID 90679137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).