9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C21H26ClNO — CID 67855959

IUPAC9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCOc1cccc2c1C1CN([C@@H](C)c3ccccc3)CC1CC2.Cl
InChIInChI=1S/C21H25NO.ClH/c1-15(16-7-4-3-5-8-16)22-13-18-12-11-17-9-6-10-20(23-2)21(17)19(18)14-22;/h3-10,15,18-19H,11-14H2,1-2H3;1H/t15-,18?,19?;/m0./s1
InChIKeySXKVYTXOPHVPCS-HGUMQJKYSA-N
MW343.90 g/mol
LogP4.84
Rot. Bonds3

About 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 67855959) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID67855959
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Name9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCOc1cccc2c1C1CN([C@@H](C)c3ccccc3)CC1CC2.Cl
InChIInChI=1S/C21H25NO.ClH/c1-15(16-7-4-3-5-8-16)22-13-18-12-11-17-9-6-10-20(23-2)21(17)19(18)14-22;/h3-10,15,18-19H,11-14H2,1-2H3;1H/t15-,18?,19?;/m0./s1
InChIKeySXKVYTXOPHVPCS-HGUMQJKYSA-N
XLogP4.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 67855959) is 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is COc1cccc2c1C1CN([C@@H](C)c3ccccc3)CC1CC2.Cl.
What is the InChIKey of 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is SXKVYTXOPHVPCS-HGUMQJKYSA-N. The full InChI is InChI=1S/C21H25NO.ClH/c1-15(16-7-4-3-5-8-16)22-13-18-12-11-17-9-6-10-20(23-2)21(17)19(18)14-22;/h3-10,15,18-19H,11-14H2,1-2H3;1H/t15-,18?,19?;/m0./s1.
What are the key properties of 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 67855959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).