(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

C20H20ClNO2 — CID 7221326

IUPAC(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
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@H]1CCCC1=C1CCC[C@H]12
InChIInChI=1S/C20H20ClNO2/c21-11-7-9-12(10-8-11)22-19(23)17-15-5-1-3-13(15)14-4-2-6-16(14)18(17)20(22)24/h7-10,15-18H,1-6H2/t15-,16-,17-,18-/m1/s1
InChIKeyGYXYSDLSMHXYGV-BRSBDYLESA-N
MW341.84 g/mol
LogP4.36
Rot. Bonds1

About (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

(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 (PubChem CID 7221326) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7221326
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name(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
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@H]1CCCC1=C1CCC[C@H]12
InChIInChI=1S/C20H20ClNO2/c21-11-7-9-12(10-8-11)22-19(23)17-15-5-1-3-13(15)14-4-2-6-16(14)18(17)20(22)24/h7-10,15-18H,1-6H2/t15-,16-,17-,18-/m1/s1
InChIKeyGYXYSDLSMHXYGV-BRSBDYLESA-N
XLogP4.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.36
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

(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
(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
(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
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4-(4-chlorophenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
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CID 19915826
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CID 51386684
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119772
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@H]1CCCC1=C1CCC[C@H]12.
What is the InChIKey of (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?
The InChIKey is GYXYSDLSMHXYGV-BRSBDYLESA-N. The full InChI is InChI=1S/C20H20ClNO2/c21-11-7-9-12(10-8-11)22-19(23)17-15-5-1-3-13(15)14-4-2-6-16(14)18(17)20(22)24/h7-10,15-18H,1-6H2/t15-,16-,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 341.84 g/mol, XLogP of 4.36, 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-(4-chlorophenyl)-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 7221326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).