11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine

C20H29N3O3 — CID 142531992

IUPAC11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine
SMILESCCN1CCCCC1.Nc1c2c(nc3cc(O)c(O)cc13)CCOCC2
InChIInChI=1S/C13H14N2O3.C7H15N/c14-13-7-1-3-18-4-2-9(7)15-10-6-12(17)11(16)5-8(10)13;1-2-8-6-4-3-5-7-8/h5-6,16-17H,1-4H2,(H2,14,15);2-7H2,1H3
InChIKeyOJWUCOIIPCVHHS-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.84
Rot. Bonds1

About 11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine

11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine (PubChem CID 142531992) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine.

Molecular Properties

Compound Name11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine
PubChem CID142531992
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine
SMILESCCN1CCCCC1.Nc1c2c(nc3cc(O)c(O)cc13)CCOCC2
InChIInChI=1S/C13H14N2O3.C7H15N/c14-13-7-1-3-18-4-2-9(7)15-10-6-12(17)11(16)5-8(10)13;1-2-8-6-4-3-5-7-8/h5-6,16-17H,1-4H2,(H2,14,15);2-7H2,1H3
InChIKeyOJWUCOIIPCVHHS-UHFFFAOYSA-N
XLogP2.84
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine?
The IUPAC name of 11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine (CID 142531992) is 11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine.
What is the SMILES notation for 11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine?
The canonical SMILES for 11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine is CCN1CCCCC1.Nc1c2c(nc3cc(O)c(O)cc13)CCOCC2.
What is the InChIKey of 11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine?
The InChIKey is OJWUCOIIPCVHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3.C7H15N/c14-13-7-1-3-18-4-2-9(7)15-10-6-12(17)11(16)5-8(10)13;1-2-8-6-4-3-5-7-8/h5-6,16-17H,1-4H2,(H2,14,15);2-7H2,1H3.
What are the key properties of 11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine?
11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine has a molecular weight of 359.47 g/mol, XLogP of 2.84, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-1,2,4,5-tetrahydrooxepino[4,5-b]quinoline-8,9-diol;1-ethylpiperidine is sourced from PubChem (CID 142531992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).