1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol

C22H31N3O2S — CID 118758522

IUPAC1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol
SMILESCSc1ccc2cc(CNCC3(O)CCCCC3)c(N3CCOCC3)nc2c1
InChIInChI=1S/C22H31N3O2S/c1-28-19-6-5-17-13-18(15-23-16-22(26)7-3-2-4-8-22)21(24-20(17)14-19)25-9-11-27-12-10-25/h5-6,13-14,23,26H,2-4,7-12,15-16H2,1H3
InChIKeyUIWZEPQCEVRZMI-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.58
Rot. Bonds6

About 1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol

1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 118758522) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol
PubChem CID118758522
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol
SMILESCSc1ccc2cc(CNCC3(O)CCCCC3)c(N3CCOCC3)nc2c1
InChIInChI=1S/C22H31N3O2S/c1-28-19-6-5-17-13-18(15-23-16-22(26)7-3-2-4-8-22)21(24-20(17)14-19)25-9-11-27-12-10-25/h5-6,13-14,23,26H,2-4,7-12,15-16H2,1H3
InChIKeyUIWZEPQCEVRZMI-UHFFFAOYSA-N
XLogP3.58
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol (CID 118758522) is 1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol is CSc1ccc2cc(CNCC3(O)CCCCC3)c(N3CCOCC3)nc2c1.
What is the InChIKey of 1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is UIWZEPQCEVRZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-28-19-6-5-17-13-18(15-23-16-22(26)7-3-2-4-8-22)21(24-20(17)14-19)25-9-11-27-12-10-25/h5-6,13-14,23,26H,2-4,7-12,15-16H2,1H3.
What are the key properties of 1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol?
1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 401.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 118758522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).