(1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride

C25H26ClNO2 — CID 90675166

IUPAC(1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride
SMILESCl.O[C@]1(c2ccco2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIInChI=1S/C25H25NO2.ClH/c27-25(23-9-4-14-28-23)12-13-26-16-21-19-7-2-1-5-17(19)10-11-18-6-3-8-20(24(18)21)22(26)15-25;/h1-9,14,21-22,27H,10-13,15-16H2;1H/t21-,22-,25-;/m1./s1
InChIKeyZHLJUPGAJSRBKF-OMMJFLKZSA-N
MW407.94 g/mol
LogP4.97
Rot. Bonds1

About (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride

(1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride (PubChem CID 90675166) has the molecular formula C25H26ClNO2 and a molecular weight of 407.94 g/mol. Its IUPAC name is (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride.

Molecular Properties

Compound Name(1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride
PubChem CID90675166
Molecular FormulaC25H26ClNO2
Molecular Weight407.94 g/mol
Exact Mass407.17
IUPAC Name(1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride
SMILESCl.O[C@]1(c2ccco2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIInChI=1S/C25H25NO2.ClH/c27-25(23-9-4-14-28-23)12-13-26-16-21-19-7-2-1-5-17(19)10-11-18-6-3-8-20(24(18)21)22(26)15-25;/h1-9,14,21-22,27H,10-13,15-16H2;1H/t21-,22-,25-;/m1./s1
InChIKeyZHLJUPGAJSRBKF-OMMJFLKZSA-N
XLogP4.97
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride?
The IUPAC name of (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride (CID 90675166) is (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride.
What is the SMILES notation for (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride?
The canonical SMILES for (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride is Cl.O[C@]1(c2ccco2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1.
What is the InChIKey of (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride?
The InChIKey is ZHLJUPGAJSRBKF-OMMJFLKZSA-N. The full InChI is InChI=1S/C25H25NO2.ClH/c27-25(23-9-4-14-28-23)12-13-26-16-21-19-7-2-1-5-17(19)10-11-18-6-3-8-20(24(18)21)22(26)15-25;/h1-9,14,21-22,27H,10-13,15-16H2;1H/t21-,22-,25-;/m1./s1.
What are the key properties of (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride?
(1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R)-6-(furan-2-yl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride is sourced from PubChem (CID 90675166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).