N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide

C21H31N5O6 — CID 4236868

IUPACN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCN(C(C)=O)CC4)C3C(=O)N2C1
InChIInChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)20(30)25-8-5-15-18(25)21(31)26-10-14(22-17(28)11-32-2)9-16(26)19(29)23-15/h13-16,18H,3-11H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyKRGMVSYTWZSWCN-UHFFFAOYSA-N
MW449.51 g/mol
LogP-1.92
Rot. Bonds4

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

N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide (PubChem CID 4236868) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
PubChem CID4236868
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC NameN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCN(C(C)=O)CC4)C3C(=O)N2C1
InChIInChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)20(30)25-8-5-15-18(25)21(31)26-10-14(22-17(28)11-32-2)9-16(26)19(29)23-15/h13-16,18H,3-11H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyKRGMVSYTWZSWCN-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 N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
The IUPAC name of N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide (CID 4236868) is N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
The canonical SMILES for N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide is COCC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCN(C(C)=O)CC4)C3C(=O)N2C1.
What is the InChIKey of N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
The InChIKey is KRGMVSYTWZSWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)20(30)25-8-5-15-18(25)21(31)26-10-14(22-17(28)11-32-2)9-16(26)19(29)23-15/h13-16,18H,3-11H2,1-2H3,(H,22,28)(H,23,29).
What are the key properties of N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide 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 N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide is sourced from PubChem (CID 4236868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).