N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide

C22H33N5O3 — CID 78454248

IUPACN-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide
SMILESCC(=O)N1CCC(N2CC3CC(C2)c2ccc(NC(=O)CN(C)C)c(=O)n2C3)CC1
InChIInChI=1S/C22H33N5O3/c1-15(28)25-8-6-18(7-9-25)26-11-16-10-17(13-26)20-5-4-19(22(30)27(20)12-16)23-21(29)14-24(2)3/h4-5,16-18H,6-14H2,1-3H3,(H,23,29)
InChIKeyQXCLWNKXVOQIAM-UHFFFAOYSA-N
MW415.54 g/mol
LogP0.78
Rot. Bonds4

About N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide

N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide (PubChem CID 78454248) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide
PubChem CID78454248
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC NameN-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide
SMILESCC(=O)N1CCC(N2CC3CC(C2)c2ccc(NC(=O)CN(C)C)c(=O)n2C3)CC1
InChIInChI=1S/C22H33N5O3/c1-15(28)25-8-6-18(7-9-25)26-11-16-10-17(13-26)20-5-4-19(22(30)27(20)12-16)23-21(29)14-24(2)3/h4-5,16-18H,6-14H2,1-3H3,(H,23,29)
InChIKeyQXCLWNKXVOQIAM-UHFFFAOYSA-N
XLogP0.78
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide (CID 78454248) is N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide is CC(=O)N1CCC(N2CC3CC(C2)c2ccc(NC(=O)CN(C)C)c(=O)n2C3)CC1.
What is the InChIKey of N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide?
The InChIKey is QXCLWNKXVOQIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-15(28)25-8-6-18(7-9-25)26-11-16-10-17(13-26)20-5-4-19(22(30)27(20)12-16)23-21(29)14-24(2)3/h4-5,16-18H,6-14H2,1-3H3,(H,23,29).
What are the key properties of N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide?
N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide has a molecular weight of 415.54 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 78454248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).