7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one

C26H30N4O3S — CID 68697523

IUPAC7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
SMILESCOc1ccc2cccc(CCC3(O)CCCCC3NCc3cnc4c(c3)NC(=O)CS4)c2n1
InChIInChI=1S/C26H30N4O3S/c1-33-23-9-8-18-5-4-6-19(24(18)30-23)10-12-26(32)11-3-2-7-21(26)27-14-17-13-20-25(28-15-17)34-16-22(31)29-20/h4-6,8-9,13,15,21,27,32H,2-3,7,10-12,14,16H2,1H3,(H,29,31)
InChIKeyQTLTTZUSJFDKHL-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.08
Rot. Bonds7

About 7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one

7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one (PubChem CID 68697523) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one.

Molecular Properties

Compound Name7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
PubChem CID68697523
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
SMILESCOc1ccc2cccc(CCC3(O)CCCCC3NCc3cnc4c(c3)NC(=O)CS4)c2n1
InChIInChI=1S/C26H30N4O3S/c1-33-23-9-8-18-5-4-6-19(24(18)30-23)10-12-26(32)11-3-2-7-21(26)27-14-17-13-20-25(28-15-17)34-16-22(31)29-20/h4-6,8-9,13,15,21,27,32H,2-3,7,10-12,14,16H2,1H3,(H,29,31)
InChIKeyQTLTTZUSJFDKHL-UHFFFAOYSA-N
XLogP4.08
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one?
The IUPAC name of 7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one (CID 68697523) is 7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one.
What is the SMILES notation for 7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one?
The canonical SMILES for 7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one is COc1ccc2cccc(CCC3(O)CCCCC3NCc3cnc4c(c3)NC(=O)CS4)c2n1.
What is the InChIKey of 7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one?
The InChIKey is QTLTTZUSJFDKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-33-23-9-8-18-5-4-6-19(24(18)30-23)10-12-26(32)11-3-2-7-21(26)27-14-17-13-20-25(28-15-17)34-16-22(31)29-20/h4-6,8-9,13,15,21,27,32H,2-3,7,10-12,14,16H2,1H3,(H,29,31).
What are the key properties of 7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one?
7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one has a molecular weight of 478.62 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[2-hydroxy-2-[2-(2-methoxyquinolin-8-yl)ethyl]cyclohexyl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 68697523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).