methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate

C22H23ClN4O4 — CID 87912980

IUPACmethyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(C(=O)NC(CC(C)C)C(=O)N(C)C#N)cn2)c1
InChIInChI=1S/C22H23ClN4O4/c1-13(2)9-19(21(29)27(3)12-24)26-20(28)15-6-8-18(25-11-15)16-10-14(22(30)31-4)5-7-17(16)23/h5-8,10-11,13,19H,9H2,1-4H3,(H,26,28)
InChIKeyATNWJJKTXRDKBE-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.27
Rot. Bonds7

About methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate

methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate (PubChem CID 87912980) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate
PubChem CID87912980
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Namemethyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(C(=O)NC(CC(C)C)C(=O)N(C)C#N)cn2)c1
InChIInChI=1S/C22H23ClN4O4/c1-13(2)9-19(21(29)27(3)12-24)26-20(28)15-6-8-18(25-11-15)16-10-14(22(30)31-4)5-7-17(16)23/h5-8,10-11,13,19H,9H2,1-4H3,(H,26,28)
InChIKeyATNWJJKTXRDKBE-UHFFFAOYSA-N
XLogP3.27
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate (CID 87912980) is methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate is COC(=O)c1ccc(Cl)c(-c2ccc(C(=O)NC(CC(C)C)C(=O)N(C)C#N)cn2)c1.
What is the InChIKey of methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate?
The InChIKey is ATNWJJKTXRDKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-13(2)9-19(21(29)27(3)12-24)26-20(28)15-6-8-18(25-11-15)16-10-14(22(30)31-4)5-7-17(16)23/h5-8,10-11,13,19H,9H2,1-4H3,(H,26,28).
What are the key properties of methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate?
methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate has a molecular weight of 442.90 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 87912980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).