6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]

C19H29NO5S — CID 110619072

IUPAC6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]
SMILESCOCCS(=O)(=O)N1Cc2cc(OC)c(OC)cc2C2(CCCCC2)C1
InChIInChI=1S/C19H29NO5S/c1-23-9-10-26(21,22)20-13-15-11-17(24-2)18(25-3)12-16(15)19(14-20)7-5-4-6-8-19/h11-12H,4-10,13-14H2,1-3H3
InChIKeyAUFMERTZIAZHOQ-UHFFFAOYSA-N
MW383.51 g/mol
LogP2.70
Rot. Bonds6

About 6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]

6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane] (PubChem CID 110619072) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane].

Molecular Properties

Compound Name6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]
PubChem CID110619072
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]
SMILESCOCCS(=O)(=O)N1Cc2cc(OC)c(OC)cc2C2(CCCCC2)C1
InChIInChI=1S/C19H29NO5S/c1-23-9-10-26(21,22)20-13-15-11-17(24-2)18(25-3)12-16(15)19(14-20)7-5-4-6-8-19/h11-12H,4-10,13-14H2,1-3H3
InChIKeyAUFMERTZIAZHOQ-UHFFFAOYSA-N
XLogP2.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]?
The IUPAC name of 6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane] (CID 110619072) is 6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane].
What is the SMILES notation for 6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]?
The canonical SMILES for 6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane] is COCCS(=O)(=O)N1Cc2cc(OC)c(OC)cc2C2(CCCCC2)C1.
What is the InChIKey of 6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]?
The InChIKey is AUFMERTZIAZHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-23-9-10-26(21,22)20-13-15-11-17(24-2)18(25-3)12-16(15)19(14-20)7-5-4-6-8-19/h11-12H,4-10,13-14H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]?
6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane] has a molecular weight of 383.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane] is sourced from PubChem (CID 110619072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).