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

C27H27Cl2NO — CID 90675154

IUPAC(1R,6R,8R)-6-(2-chlorophenyl)-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(c2ccccc2Cl)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIInChI=1S/C27H26ClNO.ClH/c28-24-11-4-3-10-23(24)27(30)14-15-29-17-22-20-8-2-1-6-18(20)12-13-19-7-5-9-21(26(19)22)25(29)16-27;/h1-11,22,25,30H,12-17H2;1H/t22-,25-,27-;/m1./s1
InChIKeyRKJMYRUFHXQTBJ-DOIKICGESA-N
MW452.43 g/mol
LogP6.03
Rot. Bonds1

About (1R,6R,8R)-6-(2-chlorophenyl)-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-(2-chlorophenyl)-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 90675154) has the molecular formula C27H27Cl2NO and a molecular weight of 452.43 g/mol. Its IUPAC name is (1R,6R,8R)-6-(2-chlorophenyl)-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-(2-chlorophenyl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride
PubChem CID90675154
Molecular FormulaC27H27Cl2NO
Molecular Weight452.43 g/mol
Exact Mass451.15
IUPAC Name(1R,6R,8R)-6-(2-chlorophenyl)-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(c2ccccc2Cl)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIInChI=1S/C27H26ClNO.ClH/c28-24-11-4-3-10-23(24)27(30)14-15-29-17-22-20-8-2-1-6-18(20)12-13-19-7-5-9-21(26(19)22)25(29)16-27;/h1-11,22,25,30H,12-17H2;1H/t22-,25-,27-;/m1./s1
InChIKeyRKJMYRUFHXQTBJ-DOIKICGESA-N
XLogP6.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,6R,8R)-6-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride (CID 90675154) is (1R,6R,8R)-6-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-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(c2ccccc2Cl)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1.
What is the InChIKey of (1R,6R,8R)-6-(2-chlorophenyl)-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 RKJMYRUFHXQTBJ-DOIKICGESA-N. The full InChI is InChI=1S/C27H26ClNO.ClH/c28-24-11-4-3-10-23(24)27(30)14-15-29-17-22-20-8-2-1-6-18(20)12-13-19-7-5-9-21(26(19)22)25(29)16-27;/h1-11,22,25,30H,12-17H2;1H/t22-,25-,27-;/m1./s1.
What are the key properties of (1R,6R,8R)-6-(2-chlorophenyl)-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-(2-chlorophenyl)-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 452.43 g/mol, XLogP of 6.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R)-6-(2-chlorophenyl)-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 90675154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).