5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline

C15H16N4O2 — CID 43599189

IUPAC5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline
SMILESO=[N+]([O-])c1ccc(N2CC[C@H]3CNC[C@H]32)c2cccnc12
InChIInChI=1S/C15H16N4O2/c20-19(21)13-4-3-12(11-2-1-6-17-15(11)13)18-7-5-10-8-16-9-14(10)18/h1-4,6,10,14,16H,5,7-9H2/t10-,14+/m0/s1
InChIKeySOPSYZKQVQEWNH-IINYFYTJSA-N
MW284.32 g/mol
LogP1.94
Rot. Bonds2

About 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline

5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline (PubChem CID 43599189) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline.

Molecular Properties

Compound Name5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline
PubChem CID43599189
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline
SMILESO=[N+]([O-])c1ccc(N2CC[C@H]3CNC[C@H]32)c2cccnc12
InChIInChI=1S/C15H16N4O2/c20-19(21)13-4-3-12(11-2-1-6-17-15(11)13)18-7-5-10-8-16-9-14(10)18/h1-4,6,10,14,16H,5,7-9H2/t10-,14+/m0/s1
InChIKeySOPSYZKQVQEWNH-IINYFYTJSA-N
XLogP1.94
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline
CID 66211256
1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid
CID 43449364
5-(3-methylpiperazin-1-yl)-8-nitroquinoline
CID 62479803
(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 106493383
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303
N-(3-azabicyclo[3.1.0]hexan-6-yl)-8-nitroquinolin-5-amine
CID 43599066
(3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599149
(3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 66102230
[4-(8-nitroquinolin-5-yl)morpholin-2-yl]methanamine
CID 114399511
3-methyl-1-(8-nitroquinolin-5-yl)pyrrolidin-3-ol
CID 103357735
5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
5-nitro-8-piperidin-1-ylquinoline
CID 3124100

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline?
The IUPAC name of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline (CID 43599189) is 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline.
What is the SMILES notation for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline?
The canonical SMILES for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline is O=[N+]([O-])c1ccc(N2CC[C@H]3CNC[C@H]32)c2cccnc12.
What is the InChIKey of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline?
The InChIKey is SOPSYZKQVQEWNH-IINYFYTJSA-N. The full InChI is InChI=1S/C15H16N4O2/c20-19(21)13-4-3-12(11-2-1-6-17-15(11)13)18-7-5-10-8-16-9-14(10)18/h1-4,6,10,14,16H,5,7-9H2/t10-,14+/m0/s1.
What are the key properties of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline?
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline has a molecular weight of 284.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline is sourced from PubChem (CID 43599189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).