6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]

C21H32N2O5S — CID 163312867

IUPAC6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOCC1CCN(S(=O)(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)CC1
InChIInChI=1S/C21H32N2O5S/c1-26-16-17-5-10-22(11-6-17)29(24,25)23-12-8-21(9-13-23)20-4-3-19(27-2)15-18(20)7-14-28-21/h3-4,15,17H,5-14,16H2,1-2H3
InChIKeyZBXVWQQTHXMSJU-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.16
Rot. Bonds5

About 6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]

6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 163312867) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is 6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID163312867
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOCC1CCN(S(=O)(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)CC1
InChIInChI=1S/C21H32N2O5S/c1-26-16-17-5-10-22(11-6-17)29(24,25)23-12-8-21(9-13-23)20-4-3-19(27-2)15-18(20)7-14-28-21/h3-4,15,17H,5-14,16H2,1-2H3
InChIKeyZBXVWQQTHXMSJU-UHFFFAOYSA-N
XLogP2.16
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of 6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 163312867) is 6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for 6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for 6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine] is COCC1CCN(S(=O)(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)CC1.
What is the InChIKey of 6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is ZBXVWQQTHXMSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-26-16-17-5-10-22(11-6-17)29(24,25)23-12-8-21(9-13-23)20-4-3-19(27-2)15-18(20)7-14-28-21/h3-4,15,17H,5-14,16H2,1-2H3.
What are the key properties of 6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 424.56 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 163312867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).