6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol

C18H29N3O2 — CID 70722089

IUPAC6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol
SMILESOC1(CNCCCN2CCCc3ccccc32)CNCCOC1
InChIInChI=1S/C18H29N3O2/c22-18(14-20-9-12-23-15-18)13-19-8-4-11-21-10-3-6-16-5-1-2-7-17(16)21/h1-2,5,7,19-20,22H,3-4,6,8-15H2
InChIKeyOIWALQFUPRGZMW-UHFFFAOYSA-N
MW319.45 g/mol
LogP0.77
Rot. Bonds6

About 6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol

6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol (PubChem CID 70722089) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol
PubChem CID70722089
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol
SMILESOC1(CNCCCN2CCCc3ccccc32)CNCCOC1
InChIInChI=1S/C18H29N3O2/c22-18(14-20-9-12-23-15-18)13-19-8-4-11-21-10-3-6-16-5-1-2-7-17(16)21/h1-2,5,7,19-20,22H,3-4,6,8-15H2
InChIKeyOIWALQFUPRGZMW-UHFFFAOYSA-N
XLogP0.77
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol (CID 70722089) is 6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol is OC1(CNCCCN2CCCc3ccccc32)CNCCOC1.
What is the InChIKey of 6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol?
The InChIKey is OIWALQFUPRGZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c22-18(14-20-9-12-23-15-18)13-19-8-4-11-21-10-3-6-16-5-1-2-7-17(16)21/h1-2,5,7,19-20,22H,3-4,6,8-15H2.
What are the key properties of 6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol?
6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol has a molecular weight of 319.45 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70722089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).