7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline

C49H49F2N5O10 — CID 91061832

IUPAC7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline
SMILESCOc1cc2c(Oc3ccc([N+](=O)[O-])cc3F)ccnc2cc1OCC1CC2CCCC2C1.COc1cc2c(Oc3ccc([N+](=O)[O-])cc3F)ccnc2cc1OCC1CC2CNCC2C1
InChIInChI=1S/C25H25FN2O5.C24H24FN3O5/c1-31-24-12-19-21(13-25(24)32-14-15-9-16-3-2-4-17(16)10-15)27-8-7-22(19)33-23-6-5-18(28(29)30)11-20(23)26;1-31-23-9-18-20(10-24(23)32-13-14-6-15-11-26-12-16(15)7-14)27-5-4-21(18)33-22-3-2-17(28(29)30)8-19(22)25/h5-8,11-13,15-17H,2-4,9-10,14H2,1H3;2-5,8-10,14-16,26H,6-7,11-13H2,1H3
InChIKeyNEBBUYUVIRWXAS-UHFFFAOYSA-N
MW905.95 g/mol
LogP11.00
Rot. Bonds14

About 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline

7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline (PubChem CID 91061832) has the molecular formula C49H49F2N5O10 and a molecular weight of 905.95 g/mol. Its IUPAC name is 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline.

Molecular Properties

Compound Name7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline
PubChem CID91061832
Molecular FormulaC49H49F2N5O10
Molecular Weight905.95 g/mol
Exact Mass905.34
IUPAC Name7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline
SMILESCOc1cc2c(Oc3ccc([N+](=O)[O-])cc3F)ccnc2cc1OCC1CC2CCCC2C1.COc1cc2c(Oc3ccc([N+](=O)[O-])cc3F)ccnc2cc1OCC1CC2CNCC2C1
InChIInChI=1S/C25H25FN2O5.C24H24FN3O5/c1-31-24-12-19-21(13-25(24)32-14-15-9-16-3-2-4-17(16)10-15)27-8-7-22(19)33-23-6-5-18(28(29)30)11-20(23)26;1-31-23-9-18-20(10-24(23)32-13-14-6-15-11-26-12-16(15)7-14)27-5-4-21(18)33-22-3-2-17(28(29)30)8-19(22)25/h5-8,11-13,15-17H,2-4,9-10,14H2,1H3;2-5,8-10,14-16,26H,6-7,11-13H2,1H3
InChIKeyNEBBUYUVIRWXAS-UHFFFAOYSA-N
XLogP11.00
TPSA179.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.95
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline with MolForge

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Related Compounds

ethane;4-(2-fluoro-4-nitrophenoxy)-6-methoxy-7-methylquinoline
CID 143647632
3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyaniline
CID 67519530
4-(2-fluoro-4-nitrosophenoxy)-6-methoxy-7-(piperidin-4-ylmethoxy)quinoline
CID 89303527
4-(2-fluoro-4-nitrophenoxy)-6,7-dimethylquinoline
CID 134392084
methyl 4-(2-fluoro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylate
CID 66916355
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
CID 112745306
6-chloro-4-(2-fluoro-4-nitrophenoxy)-1,7-naphthyridine
CID 156871736
N-ethyl-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-methyloxamide
CID 67458270
4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile
CID 69294993
6-fluoro-7-methoxy-4-(pyrrolidin-3-ylmethoxy)quinoline
CID 157040753
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-hexyloxamide
CID 143025998
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide
CID 118612189

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline?
The IUPAC name of 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline (CID 91061832) is 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline.
What is the SMILES notation for 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline?
The canonical SMILES for 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline is COc1cc2c(Oc3ccc([N+](=O)[O-])cc3F)ccnc2cc1OCC1CC2CCCC2C1.COc1cc2c(Oc3ccc([N+](=O)[O-])cc3F)ccnc2cc1OCC1CC2CNCC2C1.
What is the InChIKey of 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline?
The InChIKey is NEBBUYUVIRWXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5.C24H24FN3O5/c1-31-24-12-19-21(13-25(24)32-14-15-9-16-3-2-4-17(16)10-15)27-8-7-22(19)33-23-6-5-18(28(29)30)11-20(23)26;1-31-23-9-18-20(10-24(23)32-13-14-6-15-11-26-12-16(15)7-14)27-5-4-21(18)33-22-3-2-17(28(29)30)8-19(22)25/h5-8,11-13,15-17H,2-4,9-10,14H2,1H3;2-5,8-10,14-16,26H,6-7,11-13H2,1H3.
What are the key properties of 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline?
7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline has a molecular weight of 905.95 g/mol, XLogP of 11.00, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline is sourced from PubChem (CID 91061832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).