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

C21H26ClN — CID 45264284

IUPAC(4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.c1ccc(CCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIInChI=1S/C21H25N.ClH/c1-2-6-17(7-3-1)12-14-22-15-13-21-19(16-22)11-10-18-8-4-5-9-20(18)21;/h1-9,19,21H,10-16H2;1H/t19-,21+;/m0./s1
InChIKeyKULQBCSFFXSPTQ-LZAGWAHOSA-N
MW327.90 g/mol
LogP4.70
Rot. Bonds3

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

(4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (PubChem CID 45264284) has the molecular formula C21H26ClN and a molecular weight of 327.90 g/mol. Its IUPAC name is (4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
PubChem CID45264284
Molecular FormulaC21H26ClN
Molecular Weight327.90 g/mol
Exact Mass327.18
IUPAC Name(4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.c1ccc(CCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIInChI=1S/C21H25N.ClH/c1-2-6-17(7-3-1)12-14-22-15-13-21-19(16-22)11-10-18-8-4-5-9-20(18)21;/h1-9,19,21H,10-16H2;1H/t19-,21+;/m0./s1
InChIKeyKULQBCSFFXSPTQ-LZAGWAHOSA-N
XLogP4.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The IUPAC name of (4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (CID 45264284) is (4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.
What is the SMILES notation for (4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The canonical SMILES for (4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is Cl.c1ccc(CCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.
What is the InChIKey of (4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The InChIKey is KULQBCSFFXSPTQ-LZAGWAHOSA-N. The full InChI is InChI=1S/C21H25N.ClH/c1-2-6-17(7-3-1)12-14-22-15-13-21-19(16-22)11-10-18-8-4-5-9-20(18)21;/h1-9,19,21H,10-16H2;1H/t19-,21+;/m0./s1.
What are the key properties of (4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
(4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride has a molecular weight of 327.90 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is sourced from PubChem (CID 45264284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).