(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

C30H23N5O5 — CID 98656067

IUPAC(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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O
InChIInChI=1S/C30H23N5O5/c1-16-15-17(35(39)40)12-13-21(16)33-27(37)24-23-11-6-14-32(23)30(25(24)28(33)38)19-8-3-5-10-22(19)34-26(36)18-7-2-4-9-20(18)31-29(30)34/h2-5,7-10,12-13,15,23-25H,6,11,14H2,1H3/t23-,24-,25+,30+/m0/s1
InChIKeyJEBIMBIDHFBNFA-ZQIPMTRKSA-N
MW533.54 g/mol
LogP3.44
Rot. Bonds2

About (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

(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 (PubChem CID 98656067) has the molecular formula C30H23N5O5 and a molecular weight of 533.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98656067
Molecular FormulaC30H23N5O5
Molecular Weight533.54 g/mol
Exact Mass533.17
IUPAC Name(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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O
InChIInChI=1S/C30H23N5O5/c1-16-15-17(35(39)40)12-13-21(16)33-27(37)24-23-11-6-14-32(23)30(25(24)28(33)38)19-8-3-5-10-22(19)34-26(36)18-7-2-4-9-20(18)31-29(30)34/h2-5,7-10,12-13,15,23-25H,6,11,14H2,1H3/t23-,24-,25+,30+/m0/s1
InChIKeyJEBIMBIDHFBNFA-ZQIPMTRKSA-N
XLogP3.44
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(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
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
(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
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,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-(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
5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
CID 71710572
(1S,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
CID 98223465
(3S,3'aR,8'aR,8'bS)-7-methyl-2'-(2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41001657
(3aR,4R,8aS,8bR)-1'-ethyl-2-(2-methyl-5-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124816221
(3S,3'aS,8'aS,8'bS)-5-fluoro-2'-(2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124818527
(3S,3'aS,8'aS,8'bS)-5-chloro-7-methyl-2'-(2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100823681

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is JEBIMBIDHFBNFA-ZQIPMTRKSA-N. The full InChI is InChI=1S/C30H23N5O5/c1-16-15-17(35(39)40)12-13-21(16)33-27(37)24-23-11-6-14-32(23)30(25(24)28(33)38)19-8-3-5-10-22(19)34-26(36)18-7-2-4-9-20(18)31-29(30)34/h2-5,7-10,12-13,15,23-25H,6,11,14H2,1H3/t23-,24-,25+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.54 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98656067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).