methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate

C21H22N6O3 — CID 138533364

IUPACmethyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate
SMILES[H]/N=C(/c1cccc(Nc2cccc3[nH]c(C(=O)OC)cc(=O)c23)n1)N(/C=N/[H])C(C)C
InChIInChI=1S/C21H22N6O3/c1-12(2)27(11-22)20(23)15-8-5-9-18(26-15)25-14-7-4-6-13-19(14)17(28)10-16(24-13)21(29)30-3/h4-12,22-23H,1-3H3,(H,24,28)(H,25,26)/b22-11+,23-20-
InChIKeyXMOJHNCOTPCOND-JOVIJJHYSA-N
MW406.45 g/mol
LogP3.10
Rot. Bonds6

About methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate

methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 138533364) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate
PubChem CID138533364
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Namemethyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate
SMILES[H]/N=C(/c1cccc(Nc2cccc3[nH]c(C(=O)OC)cc(=O)c23)n1)N(/C=N/[H])C(C)C
InChIInChI=1S/C21H22N6O3/c1-12(2)27(11-22)20(23)15-8-5-9-18(26-15)25-14-7-4-6-13-19(14)17(28)10-16(24-13)21(29)30-3/h4-12,22-23H,1-3H3,(H,24,28)(H,25,26)/b22-11+,23-20-
InChIKeyXMOJHNCOTPCOND-JOVIJJHYSA-N
XLogP3.10
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate (CID 138533364) is methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate is [H]/N=C(/c1cccc(Nc2cccc3[nH]c(C(=O)OC)cc(=O)c23)n1)N(/C=N/[H])C(C)C.
What is the InChIKey of methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is XMOJHNCOTPCOND-JOVIJJHYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-12(2)27(11-22)20(23)15-8-5-9-18(26-15)25-14-7-4-6-13-19(14)17(28)10-16(24-13)21(29)30-3/h4-12,22-23H,1-3H3,(H,24,28)(H,25,26)/b22-11+,23-20-.
What are the key properties of methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate?
methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 406.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 138533364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).