(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

C22H25NO2 — CID 7072833

IUPAC(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
SMILESCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2CCCC2=C2CCC[C@H]23)c(C)c1
InChIInChI=1S/C22H25NO2/c1-12-9-10-18(13(2)11-12)23-21(24)19-16-7-3-5-14(16)15-6-4-8-17(15)20(19)22(23)25/h9-11,16-17,19-20H,3-8H2,1-2H3/t16-,17-,19-,20-/m1/s1
InChIKeyJYCRFHOUJNWOOZ-HNBVOPMISA-N
MW335.45 g/mol
LogP4.32
Rot. Bonds1

About (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

(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 (PubChem CID 7072833) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7072833
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(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
SMILESCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2CCCC2=C2CCC[C@H]23)c(C)c1
InChIInChI=1S/C22H25NO2/c1-12-9-10-18(13(2)11-12)23-21(24)19-16-7-3-5-14(16)15-6-4-8-17(15)20(19)22(23)25/h9-11,16-17,19-20H,3-8H2,1-2H3/t16-,17-,19-,20-/m1/s1
InChIKeyJYCRFHOUJNWOOZ-HNBVOPMISA-N
XLogP4.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306772
(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
(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-amino-4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361185
2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361181
2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 2844141
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CID 163181819
(3aR,3bS,9aS,9bR)-2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7221326
(3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 11894501
(3aS,3bS,9aS,9bR)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7299575

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2CCCC2=C2CCC[C@H]23)c(C)c1.
What is the InChIKey of (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?
The InChIKey is JYCRFHOUJNWOOZ-HNBVOPMISA-N. The full InChI is InChI=1S/C22H25NO2/c1-12-9-10-18(13(2)11-12)23-21(24)19-16-7-3-5-14(16)15-6-4-8-17(15)20(19)22(23)25/h9-11,16-17,19-20H,3-8H2,1-2H3/t16-,17-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 335.45 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7072833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).