(3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

C30H23BrN4O3 — CID 98215049

IUPAC(3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)c(Br)c1
InChIInChI=1S/C30H23BrN4O3/c1-16-12-13-22(19(31)15-16)34-27(37)24-23-11-6-14-33(23)30(25(24)28(34)38)18-8-3-5-10-21(18)35-26(36)17-7-2-4-9-20(17)32-29(30)35/h2-5,7-10,12-13,15,23-25H,6,11,14H2,1H3/t23-,24+,25-,30+/m1/s1
InChIKeyXGTAZIYDLPBMST-ZXPXOXBPSA-N
MW567.44 g/mol
LogP4.30
Rot. Bonds1

About (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

(3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (PubChem CID 98215049) has the molecular formula C30H23BrN4O3 and a molecular weight of 567.44 g/mol. Its IUPAC name is (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione.

Molecular Properties

Compound Name(3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
PubChem CID98215049
Molecular FormulaC30H23BrN4O3
Molecular Weight567.44 g/mol
Exact Mass566.10
IUPAC Name(3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)c(Br)c1
InChIInChI=1S/C30H23BrN4O3/c1-16-12-13-22(19(31)15-16)34-27(37)24-23-11-6-14-33(23)30(25(24)28(34)38)18-8-3-5-10-21(18)35-26(36)17-7-2-4-9-20(17)32-29(30)35/h2-5,7-10,12-13,15,23-25H,6,11,14H2,1H3/t23-,24+,25-,30+/m1/s1
InChIKeyXGTAZIYDLPBMST-ZXPXOXBPSA-N
XLogP4.30
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione with MolForge

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Related Compounds

(3aS,4S,8aR,8bR)-2-(2-bromophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 98217152
2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 73399397
2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 73403038
(3aS,4S,8aS,8bR)-2-(2-methyl-4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 98656067
2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 73402612
(3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 98894114
(3R,3'aR,8'aR,8'bR)-2'-(2-bromo-4-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6358521
2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5221946
(3S,3'aR,8'aR,8'bR)-2'-(2-bromophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124859761
2'-(2-bromophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3830490
(3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 6354387
(3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 11875663

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?
The IUPAC name of (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (CID 98215049) is (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione.
What is the SMILES notation for (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?
The canonical SMILES for (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione is Cc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)c(Br)c1.
What is the InChIKey of (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?
The InChIKey is XGTAZIYDLPBMST-ZXPXOXBPSA-N. The full InChI is InChI=1S/C30H23BrN4O3/c1-16-12-13-22(19(31)15-16)34-27(37)24-23-11-6-14-33(23)30(25(24)28(34)38)18-8-3-5-10-21(18)35-26(36)17-7-2-4-9-20(17)32-29(30)35/h2-5,7-10,12-13,15,23-25H,6,11,14H2,1H3/t23-,24+,25-,30+/m1/s1.
What are the key properties of (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?
(3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione has a molecular weight of 567.44 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione is sourced from PubChem (CID 98215049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).