7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate

C36H43N2O4- — CID 138107771

IUPAC7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate
SMILESCC1(C)CCN2CCC(C)(C)C3=C2C1=CC(=C1C(=O)C(c2cc4c5c(c2[O-])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/p-1
InChIKeyUACUNHLYBGUYBK-UHFFFAOYSA-M
MW567.75 g/mol
LogP6.00
Rot. Bonds1

About 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate

7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate (PubChem CID 138107771) has the molecular formula C36H43N2O4- and a molecular weight of 567.75 g/mol. Its IUPAC name is 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate.

Molecular Properties

Compound Name7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate
PubChem CID138107771
Molecular FormulaC36H43N2O4-
Molecular Weight567.75 g/mol
Exact Mass567.32
IUPAC Name7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate
SMILESCC1(C)CCN2CCC(C)(C)C3=C2C1=CC(=C1C(=O)C(c2cc4c5c(c2[O-])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/p-1
InChIKeyUACUNHLYBGUYBK-UHFFFAOYSA-M
XLogP6.00
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 56.00
H-Bond Donors ≤ 51
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 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate?
The IUPAC name of 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate (CID 138107771) is 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate.
What is the SMILES notation for 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate?
The canonical SMILES for 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate is CC1(C)CCN2CCC(C)(C)C3=C2C1=CC(=C1C(=O)C(c2cc4c5c(c2[O-])C(C)(C)CCN5CCC4(C)C)=C1O)C3=O.
What is the InChIKey of 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate?
The InChIKey is UACUNHLYBGUYBK-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate?
7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate has a molecular weight of 567.75 g/mol, XLogP of 6.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate is sourced from PubChem (CID 138107771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).