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

C21H31N5O6 — CID 3743517

IUPAC1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
SMILESCOCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCN(C(C)=O)CC4)CN3C(=O)C21
InChIInChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)19(29)22-14-9-16-20(30)23-15-5-8-25(17(28)11-32-2)18(15)21(31)26(16)10-14/h13-16,18H,3-11H2,1-2H3,(H,22,29)(H,23,30)
InChIKeyMWYGGKWHJNZGMX-UHFFFAOYSA-N
MW449.51 g/mol
LogP-1.92
Rot. Bonds4

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

1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide (PubChem CID 3743517) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
PubChem CID3743517
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Name1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
SMILESCOCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCN(C(C)=O)CC4)CN3C(=O)C21
InChIInChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)19(29)22-14-9-16-20(30)23-15-5-8-25(17(28)11-32-2)18(15)21(31)26(16)10-14/h13-16,18H,3-11H2,1-2H3,(H,22,29)(H,23,30)
InChIKeyMWYGGKWHJNZGMX-UHFFFAOYSA-N
XLogP-1.92
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide (CID 3743517) is 1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide is COCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCN(C(C)=O)CC4)CN3C(=O)C21.
What is the InChIKey of 1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?
The InChIKey is MWYGGKWHJNZGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)19(29)22-14-9-16-20(30)23-15-5-8-25(17(28)11-32-2)18(15)21(31)26(16)10-14/h13-16,18H,3-11H2,1-2H3,(H,22,29)(H,23,30).
What are the key properties of 1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?
1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide has a molecular weight of 449.51 g/mol, XLogP of -1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3743517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).