N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide

C125H118N19O14+ — CID 167567379

About N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide

N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide (PubChem CID 167567379) has the molecular formula C125H118N19O14+ and a molecular weight of 2110.44 g/mol. Its IUPAC name is N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide
• PubChem CID: 167567379
• Molecular Formula: C125H118N19O14+
• Molecular Weight: 2110.44 g/mol
• Exact Mass: 2108.91
• IUPAC Name: N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide
• SMILES: CC(=O)NC1CCC2(CC1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CCC(NC(C)=O)CC4)N6)=C3O)ccc3cccc(c13)N2.CC(C1=Nc2ccccc2C1CC[NH3+])=C1C(=O)C(/C(C)=C2\Cc3ccccc3C2CCN)=C1O.CC1C(=CC2=C([O-])C(=CC3=[N+](C)c4ccc(C(N)=O)cc4C3C)C2=O)N(C)c2ccc(C(N)=O)cc21.NC(=O)C1Nc2cccc3ccc(C4=C(O)C(=c5ccc6cccc7c6c5=NC(NC=O)N7)C4=O)c(c23)N1
• InChI: InChI=1S/C40H40N6O4.C29H31N3O2.C28H20N6O4.C28H26N4O4/c1-21(47)41-25-13-17-39(18-14-25)43-29-7-3-5-23-9-11-27(35(45-39)31(23)29)33-37(49)34(38(33)50)28-12-10-24-6-4-8-30-32(24)36(28)46-40(44-30)19-15-26(16-20-40)42-22(2)48;1-16(23-15-18-7-3-4-8-19(18)20(23)11-13-30)25-28(33)26(29(25)34)17(2)27-22(12-14-31)21-9-5-6-10-24(21)32-27;29-26(38)27-31-16-5-1-3-12-7-9-14(22(33-27)18(12)16)20-24(36)21(25(20)37)15-10-8-13-4-2-6-17-19(13)23(15)34-28(32-17)30-11-35;1-13-17-9-15(27(29)35)5-7-21(17)31(3)23(13)11-19-25(33)20(26(19)34)12-24-14(2)18-10-16(28(30)36)6-8-22(18)32(24)4/h3-12,25-26,43-45,49H,13-20H2,1-2H3,(H,41,47)(H,42,48);3-10,20,22,33H,11-15,30-31H2,1-2H3;1-11,27-28,31-33,36H,(H2,29,38)(H,30,35);5-14H,1-4H3,(H4-,29,30,33,34,35,36)/p+1/b;23-16+,26-17?
• InChIKey: FLOUDSOKMLMIEU-OJLCDCCRSA-O
• XLogP: 12.73
• TPSA: 537.77 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2110.44
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide?

The IUPAC name of N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide (CID 167567379) is N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide.

What is the SMILES notation for N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide?

The canonical SMILES for N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide is CC(=O)NC1CCC2(CC1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CCC(NC(C)=O)CC4)N6)=C3O)ccc3cccc(c13)N2.CC(C1=Nc2ccccc2C1CC[NH3+])=C1C(=O)C(/C(C)=C2\Cc3ccccc3C2CCN)=C1O.CC1C(=CC2=C([O-])C(=CC3=[N+](C)c4ccc(C(N)=O)cc4C3C)C2=O)N(C)c2ccc(C(N)=O)cc21.NC(=O)C1Nc2cccc3ccc(C4=C(O)C(=c5ccc6cccc7c6c5=NC(NC=O)N7)C4=O)c(c23)N1.

What is the InChIKey of N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide?

The InChIKey is FLOUDSOKMLMIEU-OJLCDCCRSA-O. The full InChI is InChI=1S/C40H40N6O4.C29H31N3O2.C28H20N6O4.C28H26N4O4/c1-21(47)41-25-13-17-39(18-14-25)43-29-7-3-5-23-9-11-27(35(45-39)31(23)29)33-37(49)34(38(33)50)28-12-10-24-6-4-8-30-32(24)36(28)46-40(44-30)19-15-26(16-20-40)42-22(2)48;1-16(23-15-18-7-3-4-8-19(18)20(23)11-13-30)25-28(33)26(29(25)34)17(2)27-22(12-14-31)21-9-5-6-10-24(21)32-27;29-26(38)27-31-16-5-1-3-12-7-9-14(22(33-27)18(12)16)20-24(36)21(25(20)37)15-10-8-13-4-2-6-17-19(13)23(15)34-28(32-17)30-11-35;1-13-17-9-15(27(29)35)5-7-21(17)31(3)23(13)11-19-25(33)20(26(19)34)12-24-14(2)18-10-16(28(30)36)6-8-22(18)32(24)4/h3-12,25-26,43-45,49H,13-20H2,1-2H3,(H,41,47)(H,42,48);3-10,20,22,33H,11-15,30-31H2,1-2H3;1-11,27-28,31-33,36H,(H2,29,38)(H,30,35);5-14H,1-4H3,(H4-,29,30,33,34,35,36)/p+1/b;23-16+,26-17?;;.

What are the key properties of N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide?

N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide has a molecular weight of 2110.44 g/mol, XLogP of 12.73, 17 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(4'-acetamidospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,4'-cyclohexane]-1'-yl]acetamide;2-[2-[1-[3-[(1E)-1-[1-(2-aminoethyl)-1,3-dihydroinden-2-ylidene]ethyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethyl]-3H-indol-3-yl]ethylazanium;4-[(5-carbamoyl-1,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-2-[(5-carbamoyl-1,3-dimethyl-3H-indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;4-[3-(2-formamido-1,2-dihydroperimidin-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidine-2-carboxamide is sourced from PubChem (CID 167567379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).