4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one

C23H31N3O2S — CID 56945238

IUPAC4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCOc1cc(NC(C)CCCN2C(=O)CSC23CCCCC3)c2ncccc2c1
InChIInChI=1S/C23H31N3O2S/c1-17(25-20-15-19(28-2)14-18-9-6-12-24-22(18)20)8-7-13-26-21(27)16-29-23(26)10-4-3-5-11-23/h6,9,12,14-15,17,25H,3-5,7-8,10-11,13,16H2,1-2H3
InChIKeyAMQVBULLNULDCK-UHFFFAOYSA-N
MW413.59 g/mol
LogP5.06
Rot. Bonds7

About 4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one

4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 56945238) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID56945238
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCOc1cc(NC(C)CCCN2C(=O)CSC23CCCCC3)c2ncccc2c1
InChIInChI=1S/C23H31N3O2S/c1-17(25-20-15-19(28-2)14-18-9-6-12-24-22(18)20)8-7-13-26-21(27)16-29-23(26)10-4-3-5-11-23/h6,9,12,14-15,17,25H,3-5,7-8,10-11,13,16H2,1-2H3
InChIKeyAMQVBULLNULDCK-UHFFFAOYSA-N
XLogP5.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of 4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one (CID 56945238) is 4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for 4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one is COc1cc(NC(C)CCCN2C(=O)CSC23CCCCC3)c2ncccc2c1.
What is the InChIKey of 4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is AMQVBULLNULDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-17(25-20-15-19(28-2)14-18-9-6-12-24-22(18)20)8-7-13-26-21(27)16-29-23(26)10-4-3-5-11-23/h6,9,12,14-15,17,25H,3-5,7-8,10-11,13,16H2,1-2H3.
What are the key properties of 4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one?
4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 413.59 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 56945238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).