(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

C24H30ClNO — CID 23620882

IUPAC(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
SMILESCC(C)[C@@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1.Cl
InChIInChI=1S/C24H29NO.ClH/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24;/h3-9,16,21-22,26H,10-15H2,1-2H3;1H/t21-,22-,24+;/m0./s1
InChIKeyLSZSZUUPKKTESX-GFDYFVENSA-N
MW383.96 g/mol
LogP4.88
Rot. Bonds1

About (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

(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 (PubChem CID 23620882) has the molecular formula C24H30ClNO and a molecular weight of 383.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23620882
Molecular FormulaC24H30ClNO
Molecular Weight383.96 g/mol
Exact Mass383.20
IUPAC Name(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
SMILESCC(C)[C@@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1.Cl
InChIInChI=1S/C24H29NO.ClH/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24;/h3-9,16,21-22,26H,10-15H2,1-2H3;1H/t21-,22-,24+;/m0./s1
InChIKeyLSZSZUUPKKTESX-GFDYFVENSA-N
XLogP4.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.96
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(2R,3'R,11bR)-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
CID 143575870
1-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]ethanamine
CID 112630332
1-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]ethanol
CID 111113908
1-[4-(2,3-dihydro-1H-inden-1-yl)morpholin-2-yl]ethanamine
CID 115314989
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120
N-[[1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62522961
N,4-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-amine
CID 115303980

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1.Cl.
What is the InChIKey of (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?
The InChIKey is LSZSZUUPKKTESX-GFDYFVENSA-N. The full InChI is InChI=1S/C24H29NO.ClH/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24;/h3-9,16,21-22,26H,10-15H2,1-2H3;1H/t21-,22-,24+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 383.96 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23620882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).