(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

C28H30ClNO — CID 90675140

IUPAC(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
SMILESCc1ccccc1[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1.Cl
InChIInChI=1S/C28H29NO.ClH/c1-19-7-2-5-12-25(19)28(30)15-16-29-18-24-22-10-4-3-8-20(22)13-14-21-9-6-11-23(27(21)24)26(29)17-28;/h2-12,24,26,30H,13-18H2,1H3;1H/t24-,26-,28-;/m1./s1
InChIKeyAQNOSBHYTLLLIF-CQGRQOICSA-N
MW432.01 g/mol
LogP5.69
Rot. Bonds1

About (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

(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 (PubChem CID 90675140) has the molecular formula C28H30ClNO and a molecular weight of 432.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90675140
Molecular FormulaC28H30ClNO
Molecular Weight432.01 g/mol
Exact Mass431.20
IUPAC Name(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
SMILESCc1ccccc1[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1.Cl
InChIInChI=1S/C28H29NO.ClH/c1-19-7-2-5-12-25(19)28(30)15-16-29-18-24-22-10-4-3-8-20(22)13-14-21-9-6-11-23(27(21)24)26(29)17-28;/h2-12,24,26,30H,13-18H2,1H3;1H/t24-,26-,28-;/m1./s1
InChIKeyAQNOSBHYTLLLIF-CQGRQOICSA-N
XLogP5.69
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.01
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
(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
(3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
CID 97220174
1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 95136716
1-(1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-phenylpiperidin-4-ol
CID 19919725
2-methyl-6-(1,2,3,4-tetrahydronaphthalen-1-yl)phenol
CID 13136042
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120
2-(2,3-dimethylphenyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 62549374
(2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
CID 143575870

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1.Cl.
What is the InChIKey of (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?
The InChIKey is AQNOSBHYTLLLIF-CQGRQOICSA-N. The full InChI is InChI=1S/C28H29NO.ClH/c1-19-7-2-5-12-25(19)28(30)15-16-29-18-24-22-10-4-3-8-20(22)13-14-21-9-6-11-23(27(21)24)26(29)17-28;/h2-12,24,26,30H,13-18H2,1H3;1H/t24-,26-,28-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 432.01 g/mol, XLogP of 5.69, 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-methylphenyl)-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 90675140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).