dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate

C30H35N3O8 — CID 14580326

IUPACdimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cc([N+](=O)[O-])ccc1OCCCCNCCCOc1ccccc1
InChIInChI=1S/C30H35N3O8/c1-20-26(29(34)38-3)28(27(21(2)32-20)30(35)39-4)24-19-22(33(36)37)13-14-25(24)41-17-9-8-15-31-16-10-18-40-23-11-6-5-7-12-23/h5-7,11-14,19,31H,8-10,15-18H2,1-4H3
InChIKeyOMPISQRHZYZHNT-UHFFFAOYSA-N
MW565.62 g/mol
LogP5.06
Rot. Bonds15

About dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate (PubChem CID 14580326) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate
PubChem CID14580326
Molecular FormulaC30H35N3O8
Molecular Weight565.62 g/mol
Exact Mass565.24
IUPAC Namedimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cc([N+](=O)[O-])ccc1OCCCCNCCCOc1ccccc1
InChIInChI=1S/C30H35N3O8/c1-20-26(29(34)38-3)28(27(21(2)32-20)30(35)39-4)24-19-22(33(36)37)13-14-25(24)41-17-9-8-15-31-16-10-18-40-23-11-6-5-7-12-23/h5-7,11-14,19,31H,8-10,15-18H2,1-4H3
InChIKeyOMPISQRHZYZHNT-UHFFFAOYSA-N
XLogP5.06
TPSA139.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid
CID 88631166
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 13219230
dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54365444
2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol
CID 163276963
dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326031
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine
CID 2966104
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol
CID 163277239
methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate
CID 153449399
dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54164736
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate (CID 14580326) is dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate is COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cc([N+](=O)[O-])ccc1OCCCCNCCCOc1ccccc1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate?
The InChIKey is OMPISQRHZYZHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-20-26(29(34)38-3)28(27(21(2)32-20)30(35)39-4)24-19-22(33(36)37)13-14-25(24)41-17-9-8-15-31-16-10-18-40-23-11-6-5-7-12-23/h5-7,11-14,19,31H,8-10,15-18H2,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate has a molecular weight of 565.62 g/mol, XLogP of 5.06, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14580326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).