6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione

C17H25N5O3 — CID 23422503

IUPAC6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione
SMILESO=C1CCNCCNC(=O)C(CCc2ccccn2)C(=O)NCCN1
InChIInChI=1S/C17H25N5O3/c23-15-6-8-18-9-10-21-16(24)14(17(25)22-12-11-20-15)5-4-13-3-1-2-7-19-13/h1-3,7,14,18H,4-6,8-12H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyFJLIDCKTHUTUHM-UHFFFAOYSA-N
MW347.42 g/mol
LogP-1.03
Rot. Bonds3

About 6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione

6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione (PubChem CID 23422503) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione.

Molecular Properties

Compound Name6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione
PubChem CID23422503
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione
SMILESO=C1CCNCCNC(=O)C(CCc2ccccn2)C(=O)NCCN1
InChIInChI=1S/C17H25N5O3/c23-15-6-8-18-9-10-21-16(24)14(17(25)22-12-11-20-15)5-4-13-3-1-2-7-19-13/h1-3,7,14,18H,4-6,8-12H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyFJLIDCKTHUTUHM-UHFFFAOYSA-N
XLogP-1.03
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione
CID 23422502
3-(2-pyridin-2-ylethyl)piperidin-2-one
CID 104679210
2-(2-pyridin-2-ylethyl)cyclohexan-1-one
CID 12813906
3-(pyridin-2-ylmethyl)piperazin-2-one
CID 55253321
3-(pyridin-2-ylmethylamino)piperidin-2-one
CID 62092104
1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 571854
1-piperidin-4-yl-3-(2-pyridin-2-ylethyl)imidazolidin-2-one
CID 66000463
6-ethylpyridin-2-amine;2-(2-piperidin-4-ylethyl)pyridine
CID 143305043
3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
(3R)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 71421611
N-(3-pyridin-2-ylpropyl)azepane-4-carboxamide
CID 122565402
N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide
CID 129398997

Frequently Asked Questions

What is the IUPAC name of 6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione?
The IUPAC name of 6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione (CID 23422503) is 6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione.
What is the SMILES notation for 6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione?
The canonical SMILES for 6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione is O=C1CCNCCNC(=O)C(CCc2ccccn2)C(=O)NCCN1.
What is the InChIKey of 6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione?
The InChIKey is FJLIDCKTHUTUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c23-15-6-8-18-9-10-21-16(24)14(17(25)22-12-11-20-15)5-4-13-3-1-2-7-19-13/h1-3,7,14,18H,4-6,8-12H2,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of 6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione?
6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione has a molecular weight of 347.42 g/mol, XLogP of -1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione is sourced from PubChem (CID 23422503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).