6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione

C20H27N5O3 — CID 11749475

IUPAC6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione
SMILESO=C1NCCNCCCNCCNC(=O)C1Cc1ccc(O)c2ncccc12
InChIInChI=1S/C20H27N5O3/c26-17-5-4-14(15-3-1-8-23-18(15)17)13-16-19(27)24-11-9-21-6-2-7-22-10-12-25-20(16)28/h1,3-5,8,16,21-22,26H,2,6-7,9-13H2,(H,24,27)(H,25,28)
InChIKeyINDPLHMIYDTYBM-UHFFFAOYSA-N
MW385.47 g/mol
LogP-0.09
Rot. Bonds2

About 6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione

6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione (PubChem CID 11749475) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione.

Molecular Properties

Compound Name6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione
PubChem CID11749475
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione
SMILESO=C1NCCNCCCNCCNC(=O)C1Cc1ccc(O)c2ncccc12
InChIInChI=1S/C20H27N5O3/c26-17-5-4-14(15-3-1-8-23-18(15)17)13-16-19(27)24-11-9-21-6-2-7-22-10-12-25-20(16)28/h1,3-5,8,16,21-22,26H,2,6-7,9-13H2,(H,24,27)(H,25,28)
InChIKeyINDPLHMIYDTYBM-UHFFFAOYSA-N
XLogP-0.09
TPSA115.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione?
The IUPAC name of 6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione (CID 11749475) is 6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione.
What is the SMILES notation for 6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione?
The canonical SMILES for 6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione is O=C1NCCNCCCNCCNC(=O)C1Cc1ccc(O)c2ncccc12.
What is the InChIKey of 6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione?
The InChIKey is INDPLHMIYDTYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c26-17-5-4-14(15-3-1-8-23-18(15)17)13-16-19(27)24-11-9-21-6-2-7-22-10-12-25-20(16)28/h1,3-5,8,16,21-22,26H,2,6-7,9-13H2,(H,24,27)(H,25,28).
What are the key properties of 6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione?
6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione has a molecular weight of 385.47 g/mol, XLogP of -0.09, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradecane-5,7-dione is sourced from PubChem (CID 11749475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).