3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C30H35N3O4 — CID 88545381

IUPAC3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCC4(CCCC4)CC3)c2OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C30H35N3O4/c1-3-22(20-10-5-4-6-11-20)31-24-25(27(35)26(24)34)32-23-13-9-12-21(28(23)37-2)29(36)33-18-16-30(17-19-33)14-7-8-15-30/h4-6,9-13,22,31-32H,3,7-8,14-19H2,1-2H3/t22-/m1/s1
InChIKeySIURDGOULUEJON-JOCHJYFZSA-N
MW501.63 g/mol
LogP5.39
Rot. Bonds8

About 3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 88545381) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID88545381
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCC4(CCCC4)CC3)c2OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C30H35N3O4/c1-3-22(20-10-5-4-6-11-20)31-24-25(27(35)26(24)34)32-23-13-9-12-21(28(23)37-2)29(36)33-18-16-30(17-19-33)14-7-8-15-30/h4-6,9-13,22,31-32H,3,7-8,14-19H2,1-2H3/t22-/m1/s1
InChIKeySIURDGOULUEJON-JOCHJYFZSA-N
XLogP5.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 88545402
3-[[3-methoxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 87563640
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate
CID 87563103
4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
CID 58736438
3-[2-hydroxy-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 88545399
3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58736729
tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate
CID 58418488
3-[2-hydroxy-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 123543816
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971

Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 88545381) is 3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCC4(CCCC4)CC3)c2OC)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is SIURDGOULUEJON-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-3-22(20-10-5-4-6-11-20)31-24-25(27(35)26(24)34)32-23-13-9-12-21(28(23)37-2)29(36)33-18-16-30(17-19-33)14-7-8-15-30/h4-6,9-13,22,31-32H,3,7-8,14-19H2,1-2H3/t22-/m1/s1.
What are the key properties of 3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 501.63 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88545381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).