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

C18H26N4O5 — CID 3735491

IUPACN-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
SMILESCOCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCC4)CN3C(=O)C21
InChIInChI=1S/C18H26N4O5/c1-27-9-14(23)21-6-5-12-15(21)18(26)22-8-11(7-13(22)17(25)20-12)19-16(24)10-3-2-4-10/h10-13,15H,2-9H2,1H3,(H,19,24)(H,20,25)
InChIKeyXOVHZBKIDQFFQC-UHFFFAOYSA-N
MW378.43 g/mol
LogP-1.38
Rot. Bonds4

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

N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide (PubChem CID 3735491) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 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]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
PubChem CID3735491
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC NameN-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
SMILESCOCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCC4)CN3C(=O)C21
InChIInChI=1S/C18H26N4O5/c1-27-9-14(23)21-6-5-12-15(21)18(26)22-8-11(7-13(22)17(25)20-12)19-16(24)10-3-2-4-10/h10-13,15H,2-9H2,1H3,(H,19,24)(H,20,25)
InChIKeyXOVHZBKIDQFFQC-UHFFFAOYSA-N
XLogP-1.38
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-1.38
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]cyclobutanecarboxamide?
The IUPAC name of N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide (CID 3735491) is N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide.
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]cyclobutanecarboxamide?
The canonical SMILES for N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide is COCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCC4)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]cyclobutanecarboxamide?
The InChIKey is XOVHZBKIDQFFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-27-9-14(23)21-6-5-12-15(21)18(26)22-8-11(7-13(22)17(25)20-12)19-16(24)10-3-2-4-10/h10-13,15H,2-9H2,1H3,(H,19,24)(H,20,25).
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]cyclobutanecarboxamide?
N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide has a molecular weight of 378.43 g/mol, XLogP of -1.38, 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]cyclobutanecarboxamide is sourced from PubChem (CID 3735491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).