(3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C21H25NO — CID 10614708

IUPAC(3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cccc2c1CC[C@H]1CN([C@@H](C)c3ccccc3)C[C@@H]21
InChIInChI=1S/C21H25NO/c1-15(16-7-4-3-5-8-16)22-13-17-11-12-19-18(20(17)14-22)9-6-10-21(19)23-2/h3-10,15,17,20H,11-14H2,1-2H3/t15-,17-,20+/m0/s1
InChIKeyUHMQHQCWMYQOEO-RIFZZMRRSA-N
MW307.44 g/mol
LogP4.42
Rot. Bonds3

About (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

(3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 10614708) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name(3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID10614708
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cccc2c1CC[C@H]1CN([C@@H](C)c3ccccc3)C[C@@H]21
InChIInChI=1S/C21H25NO/c1-15(16-7-4-3-5-8-16)22-13-17-11-12-19-18(20(17)14-22)9-6-10-21(19)23-2/h3-10,15,17,20H,11-14H2,1-2H3/t15-,17-,20+/m0/s1
InChIKeyUHMQHQCWMYQOEO-RIFZZMRRSA-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

Analyze (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole with MolForge

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Related Compounds

9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 67855960
9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 67855959
(3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride
CID 10847615
(3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one
CID 21309082
2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 85101194
5-methoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115058079
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
CID 10606657
6-methoxy-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]indene
CID 90201598
N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide
CID 10526419
5-methoxy-N-(1-phenylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 73455275
7-methoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinoline
CID 83887769
(3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 54374242

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 10614708) is (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is COc1cccc2c1CC[C@H]1CN([C@@H](C)c3ccccc3)C[C@@H]21.
What is the InChIKey of (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is UHMQHQCWMYQOEO-RIFZZMRRSA-N. The full InChI is InChI=1S/C21H25NO/c1-15(16-7-4-3-5-8-16)22-13-17-11-12-19-18(20(17)14-22)9-6-10-21(19)23-2/h3-10,15,17,20H,11-14H2,1-2H3/t15-,17-,20+/m0/s1.
What are the key properties of (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
(3aR,9bR)-6-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 (3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 10614708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).