6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one

C24H33NO3S — CID 53305117

IUPAC6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one
SMILESO=c1ccc2cc(OCCCCCSC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1
InChIInChI=1S/C24H33NO3S/c26-24-12-9-19-17-21(10-11-23(19)28-24)27-15-4-1-5-16-29-18-20-7-6-14-25-13-3-2-8-22(20)25/h9-12,17,20,22H,1-8,13-16,18H2/t20-,22+/m0/s1
InChIKeyLARFNKKVRTVWOE-RBBKRZOGSA-N
MW415.60 g/mol
LogP5.34
Rot. Bonds9

About 6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one

6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one (PubChem CID 53305117) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is 6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one.

Molecular Properties

Compound Name6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one
PubChem CID53305117
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one
SMILESO=c1ccc2cc(OCCCCCSC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1
InChIInChI=1S/C24H33NO3S/c26-24-12-9-19-17-21(10-11-23(19)28-24)27-15-4-1-5-16-29-18-20-7-6-14-25-13-3-2-8-22(20)25/h9-12,17,20,22H,1-8,13-16,18H2/t20-,22+/m0/s1
InChIKeyLARFNKKVRTVWOE-RBBKRZOGSA-N
XLogP5.34
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one?
The IUPAC name of 6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one (CID 53305117) is 6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one.
What is the SMILES notation for 6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one?
The canonical SMILES for 6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one is O=c1ccc2cc(OCCCCCSC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1.
What is the InChIKey of 6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one?
The InChIKey is LARFNKKVRTVWOE-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H33NO3S/c26-24-12-9-19-17-21(10-11-23(19)28-24)27-15-4-1-5-16-29-18-20-7-6-14-25-13-3-2-8-22(20)25/h9-12,17,20,22H,1-8,13-16,18H2/t20-,22+/m0/s1.
What are the key properties of 6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one?
6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one has a molecular weight of 415.60 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]pentoxy]chromen-2-one is sourced from PubChem (CID 53305117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).