N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide

C20H24N4O5 — CID 3733495

IUPACN-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
SMILESCOCC(=O)N1CCC2NC(=O)C3CC(NC(=O)c4ccccc4)CN3C(=O)C21
InChIInChI=1S/C20H24N4O5/c1-29-11-16(25)23-8-7-14-17(23)20(28)24-10-13(9-15(24)19(27)22-14)21-18(26)12-5-3-2-4-6-12/h2-6,13-15,17H,7-11H2,1H3,(H,21,26)(H,22,27)
InChIKeyARTMMVWNSRPETO-UHFFFAOYSA-N
MW400.44 g/mol
LogP-0.87
Rot. Bonds4

About N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide

N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide (PubChem CID 3733495) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide.

Molecular Properties

Compound NameN-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
PubChem CID3733495
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
SMILESCOCC(=O)N1CCC2NC(=O)C3CC(NC(=O)c4ccccc4)CN3C(=O)C21
InChIInChI=1S/C20H24N4O5/c1-29-11-16(25)23-8-7-14-17(23)20(28)24-10-13(9-15(24)19(27)22-14)21-18(26)12-5-3-2-4-6-12/h2-6,13-15,17H,7-11H2,1H3,(H,21,26)(H,22,27)
InChIKeyARTMMVWNSRPETO-UHFFFAOYSA-N
XLogP-0.87
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?
The IUPAC name of N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide (CID 3733495) is N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide.
What is the SMILES notation for N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?
The canonical SMILES for N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide is COCC(=O)N1CCC2NC(=O)C3CC(NC(=O)c4ccccc4)CN3C(=O)C21.
What is the InChIKey of N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?
The InChIKey is ARTMMVWNSRPETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-29-11-16(25)23-8-7-14-17(23)20(28)24-10-13(9-15(24)19(27)22-14)21-18(26)12-5-3-2-4-6-12/h2-6,13-15,17H,7-11H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?
N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide has a molecular weight of 400.44 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide is sourced from PubChem (CID 3733495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).