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

C20H30N4O5 — CID 3821788

IUPACN-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCCCC4)C3C(=O)N2C1
InChIInChI=1S/C20H30N4O5/c1-29-11-16(25)21-13-9-15-18(26)22-14-7-8-23(17(14)20(28)24(15)10-13)19(27)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyUFOFJEBGOQXZCP-UHFFFAOYSA-N
MW406.48 g/mol
LogP-0.60
Rot. Bonds4

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

N-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide (PubChem CID 3821788) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
PubChem CID3821788
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC NameN-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCCCC4)C3C(=O)N2C1
InChIInChI=1S/C20H30N4O5/c1-29-11-16(25)21-13-9-15-18(26)22-14-7-8-23(17(14)20(28)24(15)10-13)19(27)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyUFOFJEBGOQXZCP-UHFFFAOYSA-N
XLogP-0.60
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
The IUPAC name of N-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide (CID 3821788) is N-[4-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
The canonical SMILES for N-[4-(cyclohexanecarbonyl)-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)C4CCCCC4)C3C(=O)N2C1.
What is the InChIKey of N-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
The InChIKey is UFOFJEBGOQXZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-29-11-16(25)21-13-9-15-18(26)22-14-7-8-23(17(14)20(28)24(15)10-13)19(27)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
N-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide has a molecular weight of 406.48 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide is sourced from PubChem (CID 3821788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).