(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

C40H42N4O2 — CID 171729385

IUPAC(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
SMILESCC1CC(C)CC2(C1)N=c1cc/c(=C3\C(=O)C(c4ccc5c6c(cccc46)NC4(CC(C)CC(C)C4)N5)=C3O)c3cccc(c13)N2
InChIInChI=1S/C40H42N4O2/c1-21-15-22(2)18-39(17-21)41-29-9-5-7-25-27(11-13-31(43-39)33(25)29)35-37(45)36(38(35)46)28-12-14-32-34-26(28)8-6-10-30(34)42-40(44-32)19-23(3)16-24(4)20-40/h5-14,21-24,41-43,45H,15-20H2,1-4H3/b36-28+
InChIKeyCAYWSNJLXXLZKX-FDEZRRJOSA-N
MW610.80 g/mol
LogP7.88
Rot. Bonds1

About (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

(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 (PubChem CID 171729385) has the molecular formula C40H42N4O2 and a molecular weight of 610.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171729385
Molecular FormulaC40H42N4O2
Molecular Weight610.80 g/mol
Exact Mass610.33
IUPAC Name(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
SMILESCC1CC(C)CC2(C1)N=c1cc/c(=C3\C(=O)C(c4ccc5c6c(cccc46)NC4(CC(C)CC(C)C4)N5)=C3O)c3cccc(c13)N2
InChIInChI=1S/C40H42N4O2/c1-21-15-22(2)18-39(17-21)41-29-9-5-7-25-27(11-13-31(43-39)33(25)29)35-37(45)36(38(35)46)28-12-14-32-34-26(28)8-6-10-30(34)42-40(44-32)19-23(3)16-24(4)20-40/h5-14,21-24,41-43,45H,15-20H2,1-4H3/b36-28+
InChIKeyCAYWSNJLXXLZKX-FDEZRRJOSA-N
XLogP7.88
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CC(C)CC2(C1)N=c1cc/c(=C3\C(=O)C(c4ccc5c6c(cccc46)NC4(CC(C)CC(C)C4)N5)=C3O)c3cccc(c13)N2.
What is the InChIKey of (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?
The InChIKey is CAYWSNJLXXLZKX-FDEZRRJOSA-N. The full InChI is InChI=1S/C40H42N4O2/c1-21-15-22(2)18-39(17-21)41-29-9-5-7-25-27(11-13-31(43-39)33(25)29)35-37(45)36(38(35)46)28-12-14-32-34-26(28)8-6-10-30(34)42-40(44-32)19-23(3)16-24(4)20-40/h5-14,21-24,41-43,45H,15-20H2,1-4H3/b36-28+.
What are the key properties of (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?
(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 has a molecular weight of 610.80 g/mol, XLogP of 7.88, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171729385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).