5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile

C20H18N4O3 — CID 87563906

IUPAC5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile
SMILESCC[C@@H](Nc1c(Nc2cc(C#N)cnc2OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C20H18N4O3/c1-3-14(13-7-5-4-6-8-13)23-16-17(19(26)18(16)25)24-15-9-12(10-21)11-22-20(15)27-2/h4-9,11,14,23-24H,3H2,1-2H3/t14-/m1/s1
InChIKeySSXMYECEPFEPCZ-CQSZACIVSA-N
MW362.39 g/mol
LogP2.86
Rot. Bonds7

About 5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile

5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile (PubChem CID 87563906) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile
PubChem CID87563906
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile
SMILESCC[C@@H](Nc1c(Nc2cc(C#N)cnc2OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C20H18N4O3/c1-3-14(13-7-5-4-6-8-13)23-16-17(19(26)18(16)25)24-15-9-12(10-21)11-22-20(15)27-2/h4-9,11,14,23-24H,3H2,1-2H3/t14-/m1/s1
InChIKeySSXMYECEPFEPCZ-CQSZACIVSA-N
XLogP2.86
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-2-methoxy-3-pyridinyl)amino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 70833564
methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate
CID 87563103
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 75283274
3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 10154712
3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 87563279
3-[[3-methoxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 87563640
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-(1-phenylpropylamino)pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772949
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996626
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 44557635

Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile?
The IUPAC name of 5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile (CID 87563906) is 5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile?
The canonical SMILES for 5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile is CC[C@@H](Nc1c(Nc2cc(C#N)cnc2OC)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile?
The InChIKey is SSXMYECEPFEPCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-3-14(13-7-5-4-6-8-13)23-16-17(19(26)18(16)25)24-15-9-12(10-21)11-22-20(15)27-2/h4-9,11,14,23-24H,3H2,1-2H3/t14-/m1/s1.
What are the key properties of 5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile?
5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile has a molecular weight of 362.39 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 87563906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).