N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

C22H29N5O2 — CID 22553436

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCCC1CCCCN1CCCNC(=O)Cn1c(=O)c2cccn2c2cccnc21
InChIInChI=1S/C22H29N5O2/c1-2-17-8-3-4-13-25(17)14-7-12-23-20(28)16-27-21-18(9-5-11-24-21)26-15-6-10-19(26)22(27)29/h5-6,9-11,15,17H,2-4,7-8,12-14,16H2,1H3,(H,23,28)
InChIKeyAGAOHRQIMHTUMX-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.42
Rot. Bonds7

About N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (PubChem CID 22553436) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
PubChem CID22553436
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCCC1CCCCN1CCCNC(=O)Cn1c(=O)c2cccn2c2cccnc21
InChIInChI=1S/C22H29N5O2/c1-2-17-8-3-4-13-25(17)14-7-12-23-20(28)16-27-21-18(9-5-11-24-21)26-15-6-10-19(26)22(27)29/h5-6,9-11,15,17H,2-4,7-8,12-14,16H2,1H3,(H,23,28)
InChIKeyAGAOHRQIMHTUMX-UHFFFAOYSA-N
XLogP2.42
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (CID 22553436) is N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is CCC1CCCCN1CCCNC(=O)Cn1c(=O)c2cccn2c2cccnc21.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The InChIKey is AGAOHRQIMHTUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-2-17-8-3-4-13-25(17)14-7-12-23-20(28)16-27-21-18(9-5-11-24-21)26-15-6-10-19(26)22(27)29/h5-6,9-11,15,17H,2-4,7-8,12-14,16H2,1H3,(H,23,28).
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide has a molecular weight of 395.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is sourced from PubChem (CID 22553436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).