(7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one

C36H44N2O4 — CID 134295492

IUPAC(7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one
SMILESCC1(C)CCN2CCC(C)(C)C3=C2C1=C/C(=C1/C(=O)C(c2cc4c5c(c2O)C(C)(C)CCN5CCC4(C)C)=C1O)C3=O
InChIInChI=1S/C36H44N2O4/c1-33(2)9-13-37-15-11-35(5,6)25-27(37)21(33)17-19(29(25)39)23-31(41)24(32(23)42)20-18-22-28-26(30(20)40)36(7,8)12-16-38(28)14-10-34(22,3)4/h17-18,39,41H,9-16H2,1-8H3/b24-20-
InChIKeyUACUNHLYBGUYBK-GFMRDNFCSA-N
MW568.76 g/mol
LogP6.63
Rot. Bonds1

About (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one

(7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one (PubChem CID 134295492) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one.

Molecular Properties

Compound Name(7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one
PubChem CID134295492
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC Name(7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one
SMILESCC1(C)CCN2CCC(C)(C)C3=C2C1=C/C(=C1/C(=O)C(c2cc4c5c(c2O)C(C)(C)CCN5CCC4(C)C)=C1O)C3=O
InChIInChI=1S/C36H44N2O4/c1-33(2)9-13-37-15-11-35(5,6)25-27(37)21(33)17-19(29(25)39)23-31(41)24(32(23)42)20-18-22-28-26(30(20)40)36(7,8)12-16-38(28)14-10-34(22,3)4/h17-18,39,41H,9-16H2,1-8H3/b24-20-
InChIKeyUACUNHLYBGUYBK-GFMRDNFCSA-N
XLogP6.63
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one?
The IUPAC name of (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one (CID 134295492) is (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one.
What is the SMILES notation for (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one?
The canonical SMILES for (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one is CC1(C)CCN2CCC(C)(C)C3=C2C1=C/C(=C1/C(=O)C(c2cc4c5c(c2O)C(C)(C)CCN5CCC4(C)C)=C1O)C3=O.
What is the InChIKey of (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one?
The InChIKey is UACUNHLYBGUYBK-GFMRDNFCSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-33(2)9-13-37-15-11-35(5,6)25-27(37)21(33)17-19(29(25)39)23-31(41)24(32(23)42)20-18-22-28-26(30(20)40)36(7,8)12-16-38(28)14-10-34(22,3)4/h17-18,39,41H,9-16H2,1-8H3/b24-20-.
What are the key properties of (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one?
(7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one has a molecular weight of 568.76 g/mol, XLogP of 6.63, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one is sourced from PubChem (CID 134295492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).