(3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione

C23H21NO3 — CID 134961306

IUPAC(3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)CC[C@H]1C2=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C23H21NO3/c1-27-16-8-10-17-14(13-16)7-9-19-18(17)11-12-20-21(19)23(26)24(22(20)25)15-5-3-2-4-6-15/h2-6,8,10-11,13,19-21H,7,9,12H2,1H3/t19-,20+,21-/m0/s1
InChIKeyBFDPNIJBRUOBGM-HBMCJLEFSA-N
MW359.43 g/mol
LogP3.85
Rot. Bonds2

About (3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione

(3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione (PubChem CID 134961306) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione
PubChem CID134961306
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name(3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)CC[C@H]1C2=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C23H21NO3/c1-27-16-8-10-17-14(13-16)7-9-19-18(17)11-12-20-21(19)23(26)24(22(20)25)15-5-3-2-4-6-15/h2-6,8,10-11,13,19-21H,7,9,12H2,1H3/t19-,20+,21-/m0/s1
InChIKeyBFDPNIJBRUOBGM-HBMCJLEFSA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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(8R)-3-methoxy-7,8,12,13,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene
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(3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one
CID 849515
6-methoxy-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 11043266
(3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione
CID 10990573
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3514887
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746
(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638359
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione?
The IUPAC name of (3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione (CID 134961306) is (3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione is COc1ccc2c(c1)CC[C@H]1C2=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione?
The InChIKey is BFDPNIJBRUOBGM-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H21NO3/c1-27-16-8-10-17-14(13-16)7-9-19-18(17)11-12-20-21(19)23(26)24(22(20)25)15-5-3-2-4-6-15/h2-6,8,10-11,13,19-21H,7,9,12H2,1H3/t19-,20+,21-/m0/s1.
What are the key properties of (3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione?
(3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione has a molecular weight of 359.43 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione is sourced from PubChem (CID 134961306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).