3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one

C84H88N8O4 — CID 161464856

IUPAC3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one
SMILESCCCCCC1CCC2(CC1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CCC(CCCCC)CC4)N6)=C3O)ccc3cccc(c13)N2.O=C1C(c2ccc3cccc4c3c2NC2(CC3CCC2C3)N4)=C(O)C1=c1ccc2cccc3c2c1=NC1(CC2CCC1C2)N3
InChIInChI=1S/C46H54N4O2.C38H34N4O2/c1-3-5-7-11-29-21-25-45(26-22-29)47-35-15-9-13-31-17-19-33(41(49-45)37(31)35)39-43(51)40(44(39)52)34-20-18-32-14-10-16-36-38(32)42(34)50-46(48-36)27-23-30(24-28-46)12-8-6-4-2;43-35-31(25-13-9-21-3-1-5-27-29(21)33(25)41-37(39-27)17-19-7-11-23(37)15-19)36(44)32(35)26-14-10-22-4-2-6-28-30(22)34(26)42-38(40-28)18-20-8-12-24(38)16-20/h9-10,13-20,29-30,47-49,51H,3-8,11-12,21-28H2,1-2H3;1-6,9-10,13-14,19-20,23-24,39-41,43H,7-8,11-12,15-18H2
InChIKeyNKKYIVOAIGEGDW-UHFFFAOYSA-N
MW1273.68 g/mol
LogP17.12
Rot. Bonds10

About 3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one

3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one (PubChem CID 161464856) has the molecular formula C84H88N8O4 and a molecular weight of 1273.68 g/mol. Its IUPAC name is 3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one
PubChem CID161464856
Molecular FormulaC84H88N8O4
Molecular Weight1273.68 g/mol
Exact Mass1272.69
IUPAC Name3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one
SMILESCCCCCC1CCC2(CC1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CCC(CCCCC)CC4)N6)=C3O)ccc3cccc(c13)N2.O=C1C(c2ccc3cccc4c3c2NC2(CC3CCC2C3)N4)=C(O)C1=c1ccc2cccc3c2c1=NC1(CC2CCC1C2)N3
InChIInChI=1S/C46H54N4O2.C38H34N4O2/c1-3-5-7-11-29-21-25-45(26-22-29)47-35-15-9-13-31-17-19-33(41(49-45)37(31)35)39-43(51)40(44(39)52)34-20-18-32-14-10-16-36-38(32)42(34)50-46(48-36)27-23-30(24-28-46)12-8-6-4-2;43-35-31(25-13-9-21-3-1-5-27-29(21)33(25)41-37(39-27)17-19-7-11-23(37)15-19)36(44)32(35)26-14-10-22-4-2-6-28-30(22)34(26)42-38(40-28)18-20-8-12-24(38)16-20/h9-10,13-20,29-30,47-49,51H,3-8,11-12,21-28H2,1-2H3;1-6,9-10,13-14,19-20,23-24,39-41,43H,7-8,11-12,15-18H2
InChIKeyNKKYIVOAIGEGDW-UHFFFAOYSA-N
XLogP17.12
TPSA171.50 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001273.68
LogP ≤ 517.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 157256714
(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
CID 159771736
3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane
CID 158562210
N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide
CID 155176195
[4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen
CID 176530079
(4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one
CID 163669885
4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid
CID 158030054
(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-6-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 171729385
5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid
CID 155639669
(4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one
CID 166039670
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
3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one
CID 174085703

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one (CID 161464856) is 3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one is CCCCCC1CCC2(CC1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CCC(CCCCC)CC4)N6)=C3O)ccc3cccc(c13)N2.O=C1C(c2ccc3cccc4c3c2NC2(CC3CCC2C3)N4)=C(O)C1=c1ccc2cccc3c2c1=NC1(CC2CCC1C2)N3.
What is the InChIKey of 3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one?
The InChIKey is NKKYIVOAIGEGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O2.C38H34N4O2/c1-3-5-7-11-29-21-25-45(26-22-29)47-35-15-9-13-31-17-19-33(41(49-45)37(31)35)39-43(51)40(44(39)52)34-20-18-32-14-10-16-36-38(32)42(34)50-46(48-36)27-23-30(24-28-46)12-8-6-4-2;43-35-31(25-13-9-21-3-1-5-27-29(21)33(25)41-37(39-27)17-19-7-11-23(37)15-19)36(44)32(35)26-14-10-22-4-2-6-28-30(22)34(26)42-38(40-28)18-20-8-12-24(38)16-20/h9-10,13-20,29-30,47-49,51H,3-8,11-12,21-28H2,1-2H3;1-6,9-10,13-14,19-20,23-24,39-41,43H,7-8,11-12,15-18H2.
What are the key properties of 3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one?
3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one has a molecular weight of 1273.68 g/mol, XLogP of 17.12, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one is sourced from PubChem (CID 161464856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).