4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine

C49H45ClN8O8 — CID 159408433

IUPAC4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine
SMILESC.COCCN.COCCNc1nc(OCc2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N.N#Cc1c(Cl)nc(OCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N4O4.C21H12ClN3O3.C3H9NO.CH4/c1-29-10-9-27-23-18(12-25)22(17-7-8-20-21(11-17)32-15-31-20)19(13-26)24(28-23)30-14-16-5-3-2-4-6-16;22-20-15(9-23)19(14-6-7-17-18(8-14)28-12-27-17)16(10-24)21(25-20)26-11-13-4-2-1-3-5-13;1-5-3-2-4;/h2-8,11H,9-10,14-15H2,1H3,(H,27,28);1-8H,11-12H2;2-4H2,1H3;1H4
InChIKeyLOGNFAXKQMLSLS-UHFFFAOYSA-N
MW909.40 g/mol
LogP8.54
Rot. Bonds14

About 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine

4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine (PubChem CID 159408433) has the molecular formula C49H45ClN8O8 and a molecular weight of 909.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine
PubChem CID159408433
Molecular FormulaC49H45ClN8O8
Molecular Weight909.40 g/mol
Exact Mass908.30
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine
SMILESC.COCCN.COCCNc1nc(OCc2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N.N#Cc1c(Cl)nc(OCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N4O4.C21H12ClN3O3.C3H9NO.CH4/c1-29-10-9-27-23-18(12-25)22(17-7-8-20-21(11-17)32-15-31-20)19(13-26)24(28-23)30-14-16-5-3-2-4-6-16;22-20-15(9-23)19(14-6-7-17-18(8-14)28-12-27-17)16(10-24)21(25-20)26-11-13-4-2-1-3-5-13;1-5-3-2-4;/h2-8,11H,9-10,14-15H2,1H3,(H,27,28);1-8H,11-12H2;2-4H2,1H3;1H4
InChIKeyLOGNFAXKQMLSLS-UHFFFAOYSA-N
XLogP8.54
TPSA232.83 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.40
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine (CID 159408433) is 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine is C.COCCN.COCCNc1nc(OCc2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N.N#Cc1c(Cl)nc(OCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine?
The InChIKey is LOGNFAXKQMLSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4.C21H12ClN3O3.C3H9NO.CH4/c1-29-10-9-27-23-18(12-25)22(17-7-8-20-21(11-17)32-15-31-20)19(13-26)24(28-23)30-14-16-5-3-2-4-6-16;22-20-15(9-23)19(14-6-7-17-18(8-14)28-12-27-17)16(10-24)21(25-20)26-11-13-4-2-1-3-5-13;1-5-3-2-4;/h2-8,11H,9-10,14-15H2,1H3,(H,27,28);1-8H,11-12H2;2-4H2,1H3;1H4.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine?
4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine has a molecular weight of 909.40 g/mol, XLogP of 8.54, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine is sourced from PubChem (CID 159408433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).