2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide

C16H22N4O — CID 66391531

IUPAC2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2c(nc1N1CC3CCC(C1)O3)CCCC2
InChIInChI=1S/C16H22N4O/c17-15(18)13-7-10-3-1-2-4-14(10)19-16(13)20-8-11-5-6-12(9-20)21-11/h7,11-12H,1-6,8-9H2,(H3,17,18)
InChIKeyBKPVEDOKYRBEIO-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.61
Rot. Bonds2

About 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide

2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide (PubChem CID 66391531) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide.

Molecular Properties

Compound Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
PubChem CID66391531
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2c(nc1N1CC3CCC(C1)O3)CCCC2
InChIInChI=1S/C16H22N4O/c17-15(18)13-7-10-3-1-2-4-14(10)19-16(13)20-8-11-5-6-12(9-20)21-11/h7,11-12H,1-6,8-9H2,(H3,17,18)
InChIKeyBKPVEDOKYRBEIO-UHFFFAOYSA-N
XLogP1.61
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide (CID 66391531) is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide.
What is the SMILES notation for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The canonical SMILES for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide is [H]/N=C(\N)c1cc2c(nc1N1CC3CCC(C1)O3)CCCC2.
What is the InChIKey of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The InChIKey is BKPVEDOKYRBEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c17-15(18)13-7-10-3-1-2-4-14(10)19-16(13)20-8-11-5-6-12(9-20)21-11/h7,11-12H,1-6,8-9H2,(H3,17,18).
What are the key properties of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide has a molecular weight of 286.38 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide is sourced from PubChem (CID 66391531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).