4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one

C22H26N2O4S — CID 153492727

IUPAC4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one
SMILESCCS(O)(O)c1ncc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1C
InChIInChI=1S/C22H26N2O4S/c1-4-29(26,27)21-14(2)20(19(11-23-21)28-13-15-9-10-15)18-12-24(3)22(25)17-8-6-5-7-16(17)18/h5-8,11-12,15,26-27H,4,9-10,13H2,1-3H3
InChIKeyLIOZRMKGOADHIR-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.83
Rot. Bonds6

About 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one

4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one (PubChem CID 153492727) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one
PubChem CID153492727
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one
SMILESCCS(O)(O)c1ncc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1C
InChIInChI=1S/C22H26N2O4S/c1-4-29(26,27)21-14(2)20(19(11-23-21)28-13-15-9-10-15)18-12-24(3)22(25)17-8-6-5-7-16(17)18/h5-8,11-12,15,26-27H,4,9-10,13H2,1-3H3
InChIKeyLIOZRMKGOADHIR-UHFFFAOYSA-N
XLogP4.83
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one with MolForge

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Related Compounds

US10023592, Example 201
CID 118021471
US10023592, Example 203
CID 118022150
US10023592, Example 202
CID 118022951
US10023592, Example 322
CID 118021385
US10023592, Example 200
CID 118021412
US10023592, Example 206
CID 118021631
US10023592, Example 321
CID 118022014
US10023592, Example 199
CID 118022410
US10023592, Example 207
CID 118022477
US10941160, Example 322
CID 123408824
US10941160, Example 206
CID 123653166
4-[5-(Cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
CID 118074152

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one (CID 153492727) is 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one is CCS(O)(O)c1ncc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1C.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one?
The InChIKey is LIOZRMKGOADHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-29(26,27)21-14(2)20(19(11-23-21)28-13-15-9-10-15)18-12-24(3)22(25)17-8-6-5-7-16(17)18/h5-8,11-12,15,26-27H,4,9-10,13H2,1-3H3.
What are the key properties of 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one?
4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one has a molecular weight of 414.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylmethoxy)-2-[ethyl(dihydroxy)-λ4-sulfanyl]-3-methyl-4-pyridinyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 153492727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).