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

C25H26ClNOS — CID 90675164

IUPAC(1R,6R,8R)-6-thiophen-3-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(c2ccsc2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIInChI=1S/C25H25NOS.ClH/c27-25(19-10-13-28-16-19)11-12-26-15-22-20-6-2-1-4-17(20)8-9-18-5-3-7-21(24(18)22)23(26)14-25;/h1-7,10,13,16,22-23,27H,8-9,11-12,14-15H2;1H/t22-,23-,25-;/m1./s1
InChIKeyPFQZVQGNEZMVQN-MNRXJBBMSA-N
MW424.01 g/mol
LogP5.44
Rot. Bonds1

About (1R,6R,8R)-6-thiophen-3-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-thiophen-3-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 90675164) has the molecular formula C25H26ClNOS and a molecular weight of 424.01 g/mol. Its IUPAC name is (1R,6R,8R)-6-thiophen-3-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-thiophen-3-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 CID90675164
Molecular FormulaC25H26ClNOS
Molecular Weight424.01 g/mol
Exact Mass423.14
IUPAC Name(1R,6R,8R)-6-thiophen-3-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(c2ccsc2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIInChI=1S/C25H25NOS.ClH/c27-25(19-10-13-28-16-19)11-12-26-15-22-20-6-2-1-4-17(20)8-9-18-5-3-7-21(24(18)22)23(26)14-25;/h1-7,10,13,16,22-23,27H,8-9,11-12,14-15H2;1H/t22-,23-,25-;/m1./s1
InChIKeyPFQZVQGNEZMVQN-MNRXJBBMSA-N
XLogP5.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.01
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,6R,8R)-6-thiophen-3-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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Related Compounds

(1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
CID 90675139
(1R,6R,8R)-6-(2-methylphenyl)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride
CID 90675140
(6R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride
CID 23620448
(1S,6R,8S)-6-propan-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 23620882
(1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol
CID 90672500
1-(1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-phenylpiperidin-4-ol
CID 19919725
4-phenyl-1-thiophen-3-ylcyclohexan-1-ol
CID 65099659
1-thiophen-3-ylcyclooctan-1-ol
CID 66987938
2-methyl-4-thiophen-3-yloxan-4-ol
CID 18996129
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120
1-propan-2-yl-4-thiophen-3-ylazepan-4-ol
CID 65099457
[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 24743438

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R)-6-thiophen-3-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-thiophen-3-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 90675164) is (1R,6R,8R)-6-thiophen-3-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-thiophen-3-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-thiophen-3-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(c2ccsc2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1.
What is the InChIKey of (1R,6R,8R)-6-thiophen-3-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 PFQZVQGNEZMVQN-MNRXJBBMSA-N. The full InChI is InChI=1S/C25H25NOS.ClH/c27-25(19-10-13-28-16-19)11-12-26-15-22-20-6-2-1-4-17(20)8-9-18-5-3-7-21(24(18)22)23(26)14-25;/h1-7,10,13,16,22-23,27H,8-9,11-12,14-15H2;1H/t22-,23-,25-;/m1./s1.
What are the key properties of (1R,6R,8R)-6-thiophen-3-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-thiophen-3-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 424.01 g/mol, XLogP of 5.44, 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-thiophen-3-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 90675164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).