1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane)

C48H60N4O3 — CID 162168565

IUPAC1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane)
SMILESC1=CCN(Cc2ccccc2)CC1.c1ccc(CN2CCC3OC3C2)cc1.c1ccc(CN2CCC3OC3C2)cc1.c1ccc(CN2CCC3OC3C2)cc1
InChIInChI=1S/3C12H15NO.C12H15N/c3*1-2-4-10(5-3-1)8-13-7-6-11-12(9-13)14-11;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h3*1-5,11-12H,6-9H2;1-5,7-8H,6,9-11H2
InChIKeyZNLZUAFULUENJE-UHFFFAOYSA-N
MW741.03 g/mol
LogP7.43
Rot. Bonds8

About 1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane)

1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane) (PubChem CID 162168565) has the molecular formula C48H60N4O3 and a molecular weight of 741.03 g/mol. Its IUPAC name is 1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane).

Molecular Properties

Compound Name1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane)
PubChem CID162168565
Molecular FormulaC48H60N4O3
Molecular Weight741.03 g/mol
Exact Mass740.47
IUPAC Name1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane)
SMILESC1=CCN(Cc2ccccc2)CC1.c1ccc(CN2CCC3OC3C2)cc1.c1ccc(CN2CCC3OC3C2)cc1.c1ccc(CN2CCC3OC3C2)cc1
InChIInChI=1S/3C12H15NO.C12H15N/c3*1-2-4-10(5-3-1)8-13-7-6-11-12(9-13)14-11;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h3*1-5,11-12H,6-9H2;1-5,7-8H,6,9-11H2
InChIKeyZNLZUAFULUENJE-UHFFFAOYSA-N
XLogP7.43
TPSA50.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.03
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
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CID 10378994
1-(1-benzylpiperidin-4-yl)-3,6-dihydro-2H-pyridine
CID 141068569
(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
CID 71244864
CID 58171508
CID 58171508
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CID 72622975
(4aS,8aS)-3,7-dibenzyl-2,4,4a,6,8,8a-hexahydro-[1,3]oxazino[6,5-e][1,3]oxazine
CID 10853443
(3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide
CID 28820595
(4aS,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
CID 124833174
3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane
CID 54116015
(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493
CID 59694689
CID 59694689

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane)?
The IUPAC name of 1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane) (CID 162168565) is 1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane).
What is the SMILES notation for 1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane)?
The canonical SMILES for 1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane) is C1=CCN(Cc2ccccc2)CC1.c1ccc(CN2CCC3OC3C2)cc1.c1ccc(CN2CCC3OC3C2)cc1.c1ccc(CN2CCC3OC3C2)cc1.
What is the InChIKey of 1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane)?
The InChIKey is ZNLZUAFULUENJE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H15NO.C12H15N/c3*1-2-4-10(5-3-1)8-13-7-6-11-12(9-13)14-11;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h3*1-5,11-12H,6-9H2;1-5,7-8H,6,9-11H2.
What are the key properties of 1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane)?
1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane) has a molecular weight of 741.03 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane) is sourced from PubChem (CID 162168565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).