(3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

C21H23NO3 — CID 1388990

IUPAC(3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCC1=C1CCC[C@H]12
InChIInChI=1S/C21H23NO3/c1-25-17-11-3-2-10-16(17)22-20(23)18-14-8-4-6-12(14)13-7-5-9-15(13)19(18)21(22)24/h2-3,10-11,14-15,18-19H,4-9H2,1H3/t14-,15+,18+,19-
InChIKeyUPNRCAQBCOCIQE-DJDHSFSDSA-N
MW337.42 g/mol
LogP3.71
Rot. Bonds2

About (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

(3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (PubChem CID 1388990) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
PubChem CID1388990
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCC1=C1CCC[C@H]12
InChIInChI=1S/C21H23NO3/c1-25-17-11-3-2-10-16(17)22-20(23)18-14-8-4-6-12(14)13-7-5-9-15(13)19(18)21(22)24/h2-3,10-11,14-15,18-19H,4-9H2,1H3/t14-,15+,18+,19-
InChIKeyUPNRCAQBCOCIQE-DJDHSFSDSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione with MolForge

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Related Compounds

(3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7345223
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
4-(2-methoxyphenyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 43883144
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
4-(2-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2829122
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198039
(1S,2R,3S,7S,8S,9R,10S,14R)-5,12-bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124722645
(3aR,3bS,9aS,9bR)-2-(2,4-dimethylphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7072833
(3aR,3bS,9aS,9bR)-2-(4-fluorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7111732
(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 22296712
(3S)-3-amino-1-(2-methoxyphenyl)piperidine-2,6-dione
CID 39221193
(1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98214059

Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (CID 1388990) is (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCC1=C1CCC[C@H]12.
What is the InChIKey of (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The InChIKey is UPNRCAQBCOCIQE-DJDHSFSDSA-N. The full InChI is InChI=1S/C21H23NO3/c1-25-17-11-3-2-10-16(17)22-20(23)18-14-8-4-6-12(14)13-7-5-9-15(13)19(18)21(22)24/h2-3,10-11,14-15,18-19H,4-9H2,1H3/t14-,15+,18+,19-.
What are the key properties of (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
(3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione has a molecular weight of 337.42 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is sourced from PubChem (CID 1388990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).