6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione

C32H44N2O4 — CID 5320531

IUPAC6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
SMILESCC1CC(=O)N2CCCC3=C(CC(=O)C3CCC2)C1C1C2=C3CCCN(CCCC3C(=O)C2)C(=O)CC1C
InChIInChI=1S/C32H44N2O4/c1-19-15-29(37)33-11-3-7-21-23(9-5-13-33)27(35)17-25(21)31(19)32-20(2)16-30(38)34-12-4-8-22-24(10-6-14-34)28(36)18-26(22)32/h19-20,23-24,31-32H,3-18H2,1-2H3
InChIKeyNKORDQHTEAGHPH-UHFFFAOYSA-N
MW520.71 g/mol
LogP4.87
Rot. Bonds1

About 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione

6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione (PubChem CID 5320531) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione.

Molecular Properties

Compound Name6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
PubChem CID5320531
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
SMILESCC1CC(=O)N2CCCC3=C(CC(=O)C3CCC2)C1C1C2=C3CCCN(CCCC3C(=O)C2)C(=O)CC1C
InChIInChI=1S/C32H44N2O4/c1-19-15-29(37)33-11-3-7-21-23(9-5-13-33)27(35)17-25(21)31(19)32-20(2)16-30(38)34-12-4-8-22-24(10-6-14-34)28(36)18-26(22)32/h19-20,23-24,31-32H,3-18H2,1-2H3
InChIKeyNKORDQHTEAGHPH-UHFFFAOYSA-N
XLogP4.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione?
The IUPAC name of 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione (CID 5320531) is 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione.
What is the SMILES notation for 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione?
The canonical SMILES for 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione is CC1CC(=O)N2CCCC3=C(CC(=O)C3CCC2)C1C1C2=C3CCCN(CCCC3C(=O)C2)C(=O)CC1C.
What is the InChIKey of 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione?
The InChIKey is NKORDQHTEAGHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-19-15-29(37)33-11-3-7-21-23(9-5-13-33)27(35)17-25(21)31(19)32-20(2)16-30(38)34-12-4-8-22-24(10-6-14-34)28(36)18-26(22)32/h19-20,23-24,31-32H,3-18H2,1-2H3.
What are the key properties of 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione?
6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione has a molecular weight of 520.71 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione is sourced from PubChem (CID 5320531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).