(3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione

C30H22ClN2O4+ — CID 6577457

IUPAC(3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione
SMILESO=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)[NH+]2C=C1)c1ccccc1
InChIInChI=1S/C30H21ClN2O4/c31-21-13-11-19(12-14-21)28(35)26-25-24(29(36)33(30(25)37)22-9-5-2-6-10-22)23-17-20(15-16-32(23)26)27(34)18-7-3-1-4-8-18/h1-17,23-26H/p+1/t23-,24-,25-,26+/m0/s1
InChIKeyNXADPDOIJIXCOX-ASDGIDEWSA-O
MW509.97 g/mol
LogP3.30
Rot. Bonds5

About (3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione

(3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione (PubChem CID 6577457) has the molecular formula C30H22ClN2O4+ and a molecular weight of 509.97 g/mol. Its IUPAC name is (3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione
PubChem CID6577457
Molecular FormulaC30H22ClN2O4+
Molecular Weight509.97 g/mol
Exact Mass509.13
IUPAC Name(3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione
SMILESO=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)[NH+]2C=C1)c1ccccc1
InChIInChI=1S/C30H21ClN2O4/c31-21-13-11-19(12-14-21)28(35)26-25-24(29(36)33(30(25)37)22-9-5-2-6-10-22)23-17-20(15-16-32(23)26)27(34)18-7-3-1-4-8-18/h1-17,23-26H/p+1/t23-,24-,25-,26+/m0/s1
InChIKeyNXADPDOIJIXCOX-ASDGIDEWSA-O
XLogP3.30
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 92980295
(3aS,4R,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 98455389
8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 4921571
(3aR,4S,8aS,8bS)-4-benzoyl-2-(4-chlorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 7460539
(3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 124894036
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 100865839
(3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 98455521
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 124894906
8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 3327714
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41033162
(3aR,4R,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-[2-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 124894181
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 6581163

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione?
The IUPAC name of (3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione (CID 6577457) is (3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione.
What is the SMILES notation for (3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione?
The canonical SMILES for (3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione is O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)[NH+]2C=C1)c1ccccc1.
What is the InChIKey of (3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione?
The InChIKey is NXADPDOIJIXCOX-ASDGIDEWSA-O. The full InChI is InChI=1S/C30H21ClN2O4/c31-21-13-11-19(12-14-21)28(35)26-25-24(29(36)33(30(25)37)22-9-5-2-6-10-22)23-17-20(15-16-32(23)26)27(34)18-7-3-1-4-8-18/h1-17,23-26H/p+1/t23-,24-,25-,26+/m0/s1.
What are the key properties of (3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione?
(3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione has a molecular weight of 509.97 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione is sourced from PubChem (CID 6577457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).