(3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C14H19Cl2NO — CID 70664756

IUPAC(3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCOc1ccc2c(c1Cl)CC[C@]1(C)CNC[C@@H]21.Cl
InChIInChI=1S/C14H18ClNO.ClH/c1-14-6-5-10-9(11(14)7-16-8-14)3-4-12(17-2)13(10)15;/h3-4,11,16H,5-8H2,1-2H3;1H/t11-,14+;/m0./s1
InChIKeyYRAFSPNZTYJAJQ-YECZQDJWSA-N
MW288.22 g/mol
LogP3.41
Rot. Bonds1

About (3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

(3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 70664756) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is (3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name(3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID70664756
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name(3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCOc1ccc2c(c1Cl)CC[C@]1(C)CNC[C@@H]21.Cl
InChIInChI=1S/C14H18ClNO.ClH/c1-14-6-5-10-9(11(14)7-16-8-14)3-4-12(17-2)13(10)15;/h3-4,11,16H,5-8H2,1-2H3;1H/t11-,14+;/m0./s1
InChIKeyYRAFSPNZTYJAJQ-YECZQDJWSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of (3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 70664756) is (3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for (3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for (3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is COc1ccc2c(c1Cl)CC[C@]1(C)CNC[C@@H]21.Cl.
What is the InChIKey of (3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is YRAFSPNZTYJAJQ-YECZQDJWSA-N. The full InChI is InChI=1S/C14H18ClNO.ClH/c1-14-6-5-10-9(11(14)7-16-8-14)3-4-12(17-2)13(10)15;/h3-4,11,16H,5-8H2,1-2H3;1H/t11-,14+;/m0./s1.
What are the key properties of (3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
(3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 288.22 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 70664756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).