dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C28H27N5O8 — CID 168643263

IUPACdimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)N3CCOCC3)cc([N+](=O)[O-])c2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H27N5O8/c1-16-20(13-18(14-21(16)33(37)38)26(34)31-9-11-41-12-10-31)32-24(28(36)40-3)23(27(35)39-2)22(19(15-29)25(32)30)17-7-5-4-6-8-17/h4-8,13-14,22H,9-12,30H2,1-3H3
InChIKeyKRZALHMZHDGEAS-UHFFFAOYSA-N
MW561.55 g/mol
LogP2.27
Rot. Bonds6

About dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643263) has the molecular formula C28H27N5O8 and a molecular weight of 561.55 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643263
Molecular FormulaC28H27N5O8
Molecular Weight561.55 g/mol
Exact Mass561.19
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)N3CCOCC3)cc([N+](=O)[O-])c2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H27N5O8/c1-16-20(13-18(14-21(16)33(37)38)26(34)31-9-11-41-12-10-31)32-24(28(36)40-3)23(27(35)39-2)22(19(15-29)25(32)30)17-7-5-4-6-8-17/h4-8,13-14,22H,9-12,30H2,1-3H3
InChIKeyKRZALHMZHDGEAS-UHFFFAOYSA-N
XLogP2.27
TPSA178.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

dimethyl 6-amino-1-(5-carbamoyl-2-methyl-3-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642925
dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645826
dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642197
dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643044
dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643200
dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643479
dimethyl 6-amino-1-(2-bromo-4-carbamoyl-6-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642469
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid
CID 168645872
dimethyl 6-amino-5-cyano-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644832
dimethyl 6-amino-5-cyano-1-(4-iodo-3-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641584
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid
CID 168641304
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643263) is dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)N3CCOCC3)cc([N+](=O)[O-])c2C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is KRZALHMZHDGEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O8/c1-16-20(13-18(14-21(16)33(37)38)26(34)31-9-11-41-12-10-31)32-24(28(36)40-3)23(27(35)39-2)22(19(15-29)25(32)30)17-7-5-4-6-8-17/h4-8,13-14,22H,9-12,30H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 561.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).