5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one

C24H30N2O3S — CID 166850809

IUPAC5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one
SMILESCSN1CCC(COc2coc(CN3Cc4ccccc4C4(CC4)C3)cc2=O)CC1
InChIInChI=1S/C24H30N2O3S/c1-30-26-10-6-18(7-11-26)15-29-23-16-28-20(12-22(23)27)14-25-13-19-4-2-3-5-21(19)24(17-25)8-9-24/h2-5,12,16,18H,6-11,13-15,17H2,1H3
InChIKeyCWEBTRQDCHRFFV-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.06
Rot. Bonds6

About 5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one

5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one (PubChem CID 166850809) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one
PubChem CID166850809
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one
SMILESCSN1CCC(COc2coc(CN3Cc4ccccc4C4(CC4)C3)cc2=O)CC1
InChIInChI=1S/C24H30N2O3S/c1-30-26-10-6-18(7-11-26)15-29-23-16-28-20(12-22(23)27)14-25-13-19-4-2-3-5-21(19)24(17-25)8-9-24/h2-5,12,16,18H,6-11,13-15,17H2,1H3
InChIKeyCWEBTRQDCHRFFV-UHFFFAOYSA-N
XLogP4.06
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one?
The IUPAC name of 5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one (CID 166850809) is 5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one.
What is the SMILES notation for 5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one?
The canonical SMILES for 5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one is CSN1CCC(COc2coc(CN3Cc4ccccc4C4(CC4)C3)cc2=O)CC1.
What is the InChIKey of 5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one?
The InChIKey is CWEBTRQDCHRFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-30-26-10-6-18(7-11-26)15-29-23-16-28-20(12-22(23)27)14-25-13-19-4-2-3-5-21(19)24(17-25)8-9-24/h2-5,12,16,18H,6-11,13-15,17H2,1H3.
What are the key properties of 5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one?
5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one has a molecular weight of 426.58 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one is sourced from PubChem (CID 166850809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).