methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C18H19N3O4 — CID 133450114

IUPACmethyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1ccc3ncccc3c1[N+](=O)[O-])C2
InChIInChI=1S/C18H19N3O4/c1-25-17(22)18-8-2-4-12(18)10-20(11-18)15-7-6-14-13(5-3-9-19-14)16(15)21(23)24/h3,5-7,9,12H,2,4,8,10-11H2,1H3
InChIKeyIJTLOMAXCWCUKQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.92
Rot. Bonds3

About methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 133450114) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID133450114
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namemethyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1ccc3ncccc3c1[N+](=O)[O-])C2
InChIInChI=1S/C18H19N3O4/c1-25-17(22)18-8-2-4-12(18)10-20(11-18)15-7-6-14-13(5-3-9-19-14)16(15)21(23)24/h3,5-7,9,12H,2,4,8,10-11H2,1H3
InChIKeyIJTLOMAXCWCUKQ-UHFFFAOYSA-N
XLogP2.92
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate with MolForge

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Related Compounds

methyl 2-(3-fluoro-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450310
methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450239
methyl 2-(2-bromo-4-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450045
methyl 2-(4-fluoro-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450302
N-methyl-1-(5-nitroquinolin-6-yl)piperidin-3-amine
CID 62547076
[1-(5-nitroquinolin-6-yl)piperidin-3-yl]methanol
CID 47044516
3-methyl-1-(5-nitroquinolin-6-yl)piperidin-4-amine
CID 79874850
N-[1-(5-nitroquinolin-6-yl)piperidin-4-yl]benzamide
CID 47044541
methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133449808
(3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone
CID 55828090
(3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063131
5-nitro-6-(4-phenylpiperidin-1-yl)quinoline
CID 71892028

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 133450114) is methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)C12CCCC1CN(c1ccc3ncccc3c1[N+](=O)[O-])C2.
What is the InChIKey of methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is IJTLOMAXCWCUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-25-17(22)18-8-2-4-12(18)10-20(11-18)15-7-6-14-13(5-3-9-19-14)16(15)21(23)24/h3,5-7,9,12H,2,4,8,10-11H2,1H3.
What are the key properties of methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 133450114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).