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

C24H32ClN — CID 45260506

IUPAC(4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCC(C)(C)c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.Cl
InChIInChI=1S/C24H31N.ClH/c1-24(2,3)21-12-8-18(9-13-21)16-25-15-14-23-20(17-25)11-10-19-6-4-5-7-22(19)23;/h4-9,12-13,20,23H,10-11,14-17H2,1-3H3;1H/t20-,23+;/m0./s1
InChIKeyJUOSPDAEKZAGBH-UULHHVIKSA-N
MW369.98 g/mol
LogP5.96
Rot. Bonds2

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

(4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (PubChem CID 45260506) has the molecular formula C24H32ClN and a molecular weight of 369.98 g/mol. Its IUPAC name is (4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
PubChem CID45260506
Molecular FormulaC24H32ClN
Molecular Weight369.98 g/mol
Exact Mass369.22
IUPAC Name(4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCC(C)(C)c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.Cl
InChIInChI=1S/C24H31N.ClH/c1-24(2,3)21-12-8-18(9-13-21)16-25-15-14-23-20(17-25)11-10-19-6-4-5-7-22(19)23;/h4-9,12-13,20,23H,10-11,14-17H2,1-3H3;1H/t20-,23+;/m0./s1
InChIKeyJUOSPDAEKZAGBH-UULHHVIKSA-N
XLogP5.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.98
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The IUPAC name of (4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (CID 45260506) is (4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.
What is the SMILES notation for (4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The canonical SMILES for (4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is CC(C)(C)c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.Cl.
What is the InChIKey of (4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The InChIKey is JUOSPDAEKZAGBH-UULHHVIKSA-N. The full InChI is InChI=1S/C24H31N.ClH/c1-24(2,3)21-12-8-18(9-13-21)16-25-15-14-23-20(17-25)11-10-19-6-4-5-7-22(19)23;/h4-9,12-13,20,23H,10-11,14-17H2,1-3H3;1H/t20-,23+;/m0./s1.
What are the key properties of (4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
(4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride has a molecular weight of 369.98 g/mol, XLogP of 5.96, 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-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is sourced from PubChem (CID 45260506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).