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

C21H25NO — CID 67855960

IUPAC9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cccc2c1C1CN([C@@H](C)c3ccccc3)CC1CC2
InChIInChI=1S/C21H25NO/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/t15-,18?,19?/m0/s1
InChIKeyJDQMZRPUDHVOGI-MNNVXMFVSA-N
MW307.44 g/mol
LogP4.42
Rot. Bonds3

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

9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 67855960) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID67855960
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cccc2c1C1CN([C@@H](C)c3ccccc3)CC1CC2
InChIInChI=1S/C21H25NO/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/t15-,18?,19?/m0/s1
InChIKeyJDQMZRPUDHVOGI-MNNVXMFVSA-N
XLogP4.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 67855960) is 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is COc1cccc2c1C1CN([C@@H](C)c3ccccc3)CC1CC2.
What is the InChIKey of 9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is JDQMZRPUDHVOGI-MNNVXMFVSA-N. The full InChI is InChI=1S/C21H25NO/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/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?
9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 307.44 g/mol, XLogP of 4.42, 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 is sourced from PubChem (CID 67855960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).