(4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride

C20H23Cl2N — CID 45260470

IUPAC(4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.Clc1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIInChI=1S/C20H22ClN.ClH/c21-18-9-5-15(6-10-18)13-22-12-11-20-17(14-22)8-7-16-3-1-2-4-19(16)20;/h1-6,9-10,17,20H,7-8,11-14H2;1H/t17-,20+;/m0./s1
InChIKeyYLRGCPYSRMEIFZ-YFUYRHFLSA-N
MW348.32 g/mol
LogP5.31
Rot. Bonds2

About (4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride

(4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (PubChem CID 45260470) has the molecular formula C20H23Cl2N and a molecular weight of 348.32 g/mol. Its IUPAC name is (4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
PubChem CID45260470
Molecular FormulaC20H23Cl2N
Molecular Weight348.32 g/mol
Exact Mass347.12
IUPAC Name(4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.Clc1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIInChI=1S/C20H22ClN.ClH/c21-18-9-5-15(6-10-18)13-22-12-11-20-17(14-22)8-7-16-3-1-2-4-19(16)20;/h1-6,9-10,17,20H,7-8,11-14H2;1H/t17-,20+;/m0./s1
InChIKeyYLRGCPYSRMEIFZ-YFUYRHFLSA-N
XLogP5.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.32
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(4-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline;HBr
CID 13646438
(6S,10bR)-6-(4-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13646442
(6S,10bR)-9-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903120
(4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
CID 45264284
(10bS)-6-(4-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 45265727
2-[4-(1,2,3,4-Tetrahydro-naphthalen-1-yl)-butyl]-1,2,3,4-tetrahydro-isoquinoline
CID 10591741
4-(4-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9795462
4-(3-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9838350
4-(4-chloro-3-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 9882047
4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 10355130
9-Chloro-6-(4-chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13202973
(6S,10bS)-6-(4-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13646439

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The IUPAC name of (4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (CID 45260470) is (4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.
What is the SMILES notation for (4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The canonical SMILES for (4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is Cl.Clc1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.
What is the InChIKey of (4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The InChIKey is YLRGCPYSRMEIFZ-YFUYRHFLSA-N. The full InChI is InChI=1S/C20H22ClN.ClH/c21-18-9-5-15(6-10-18)13-22-12-11-20-17(14-22)8-7-16-3-1-2-4-19(16)20;/h1-6,9-10,17,20H,7-8,11-14H2;1H/t17-,20+;/m0./s1.
What are the key properties of (4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
(4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride has a molecular weight of 348.32 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-3-[(4-chlorophenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is sourced from PubChem (CID 45260470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).