methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C23H21N5O7 — CID 55665306

IUPACmethyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)c1
InChIInChI=1S/C23H21N5O7/c1-13-14(2)27(16-5-7-17(34-3)8-6-16)21(18(13)10-24)25-20(29)12-26-11-15(23(31)35-4)9-19(22(26)30)28(32)33/h5-9,11H,12H2,1-4H3,(H,25,29)
InChIKeyKBFVJBBSDNTDGP-UHFFFAOYSA-N
MW479.45 g/mol
LogP2.47
Rot. Bonds7

About methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55665306) has the molecular formula C23H21N5O7 and a molecular weight of 479.45 g/mol. Its IUPAC name is methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55665306
Molecular FormulaC23H21N5O7
Molecular Weight479.45 g/mol
Exact Mass479.14
IUPAC Namemethyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)c1
InChIInChI=1S/C23H21N5O7/c1-13-14(2)27(16-5-7-17(34-3)8-6-16)21(18(13)10-24)25-20(29)12-26-11-15(23(31)35-4)9-19(22(26)30)28(32)33/h5-9,11H,12H2,1-4H3,(H,25,29)
InChIKeyKBFVJBBSDNTDGP-UHFFFAOYSA-N
XLogP2.47
TPSA158.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55665306) is methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is KBFVJBBSDNTDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O7/c1-13-14(2)27(16-5-7-17(34-3)8-6-16)21(18(13)10-24)25-20(29)12-26-11-15(23(31)35-4)9-19(22(26)30)28(32)33/h5-9,11H,12H2,1-4H3,(H,25,29).
What are the key properties of methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 479.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55665306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).