methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate

C21H21N3O5 — CID 87563103

IUPACmethyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate
SMILESCC[C@@H](Nc1c(Nc2ccnc(C(=O)OC)c2OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H21N3O5/c1-4-13(12-8-6-5-7-9-12)23-15-16(19(26)18(15)25)24-14-10-11-22-17(20(14)28-2)21(27)29-3/h5-11,13,23H,4H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyGHRHYJDXJSMYME-CYBMUJFWSA-N
MW395.42 g/mol
LogP2.78
Rot. Bonds8

About methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate

methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate (PubChem CID 87563103) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate
PubChem CID87563103
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namemethyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate
SMILESCC[C@@H](Nc1c(Nc2ccnc(C(=O)OC)c2OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H21N3O5/c1-4-13(12-8-6-5-7-9-12)23-15-16(19(26)18(15)25)24-14-10-11-22-17(20(14)28-2)21(27)29-3/h5-11,13,23H,4H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyGHRHYJDXJSMYME-CYBMUJFWSA-N
XLogP2.78
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate?
The IUPAC name of methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate (CID 87563103) is methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate is CC[C@@H](Nc1c(Nc2ccnc(C(=O)OC)c2OC)c(=O)c1=O)c1ccccc1.
What is the InChIKey of methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate?
The InChIKey is GHRHYJDXJSMYME-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-4-13(12-8-6-5-7-9-12)23-15-16(19(26)18(15)25)24-14-10-11-22-17(20(14)28-2)21(27)29-3/h5-11,13,23H,4H2,1-3H3,(H,22,24)/t13-/m1/s1.
What are the key properties of methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate?
methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate is sourced from PubChem (CID 87563103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).