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

C19H28ClN — CID 45260529

IUPAC(4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.c1ccc2c(c1)CC[C@H]1CN(C3CCCCC3)CC[C@@H]21
InChIInChI=1S/C19H27N.ClH/c1-2-7-17(8-3-1)20-13-12-19-16(14-20)11-10-15-6-4-5-9-18(15)19;/h4-6,9,16-17,19H,1-3,7-8,10-14H2;1H/t16-,19+;/m0./s1
InChIKeyOMKVIYQEERUQMP-ZKKBRJJYSA-N
MW305.89 g/mol
LogP4.79
Rot. Bonds1

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

(4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (PubChem CID 45260529) has the molecular formula C19H28ClN and a molecular weight of 305.89 g/mol. Its IUPAC name is (4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
PubChem CID45260529
Molecular FormulaC19H28ClN
Molecular Weight305.89 g/mol
Exact Mass305.19
IUPAC Name(4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.c1ccc2c(c1)CC[C@H]1CN(C3CCCCC3)CC[C@@H]21
InChIInChI=1S/C19H27N.ClH/c1-2-7-17(8-3-1)20-13-12-19-16(14-20)11-10-15-6-4-5-9-18(15)19;/h4-6,9,16-17,19H,1-3,7-8,10-14H2;1H/t16-,19+;/m0./s1
InChIKeyOMKVIYQEERUQMP-ZKKBRJJYSA-N
XLogP4.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.89
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The IUPAC name of (4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (CID 45260529) is (4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.
What is the SMILES notation for (4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The canonical SMILES for (4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is Cl.c1ccc2c(c1)CC[C@H]1CN(C3CCCCC3)CC[C@@H]21.
What is the InChIKey of (4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The InChIKey is OMKVIYQEERUQMP-ZKKBRJJYSA-N. The full InChI is InChI=1S/C19H27N.ClH/c1-2-7-17(8-3-1)20-13-12-19-16(14-20)11-10-15-6-4-5-9-18(15)19;/h4-6,9,16-17,19H,1-3,7-8,10-14H2;1H/t16-,19+;/m0./s1.
What are the key properties of (4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
(4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride has a molecular weight of 305.89 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is sourced from PubChem (CID 45260529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).