N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide

C24H35N3O2 — CID 162877545

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide
SMILESO=C(CCCCCN1Cc2ccccc2C1=O)NCC1CCCN2CCCCC12
InChIInChI=1S/C24H35N3O2/c28-23(25-17-19-10-8-16-26-14-7-5-12-22(19)26)13-2-1-6-15-27-18-20-9-3-4-11-21(20)24(27)29/h3-4,9,11,19,22H,1-2,5-8,10,12-18H2,(H,25,28)
InChIKeyZVWGEWSJVWZVRZ-UHFFFAOYSA-N
MW397.56 g/mol
LogP3.58
Rot. Bonds8

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide (PubChem CID 162877545) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide
PubChem CID162877545
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide
SMILESO=C(CCCCCN1Cc2ccccc2C1=O)NCC1CCCN2CCCCC12
InChIInChI=1S/C24H35N3O2/c28-23(25-17-19-10-8-16-26-14-7-5-12-22(19)26)13-2-1-6-15-27-18-20-9-3-4-11-21(20)24(27)29/h3-4,9,11,19,22H,1-2,5-8,10,12-18H2,(H,25,28)
InChIKeyZVWGEWSJVWZVRZ-UHFFFAOYSA-N
XLogP3.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide (CID 162877545) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide is O=C(CCCCCN1Cc2ccccc2C1=O)NCC1CCCN2CCCCC12.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide?
The InChIKey is ZVWGEWSJVWZVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c28-23(25-17-19-10-8-16-26-14-7-5-12-22(19)26)13-2-1-6-15-27-18-20-9-3-4-11-21(20)24(27)29/h3-4,9,11,19,22H,1-2,5-8,10,12-18H2,(H,25,28).
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide has a molecular weight of 397.56 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide is sourced from PubChem (CID 162877545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).