[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone

C24H26N2O3S — CID 54356031

IUPAC[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2c(C)n3c4c(cccc24)OCC3CN2CCOCC2)cc1
InChIInChI=1S/C24H26N2O3S/c1-16-22(24(27)17-6-8-19(30-2)9-7-17)20-4-3-5-21-23(20)26(16)18(15-29-21)14-25-10-12-28-13-11-25/h3-9,18H,10-15H2,1-2H3
InChIKeyUJDWLIOYQOZKLT-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.17
Rot. Bonds5

About [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone

[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 54356031) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID54356031
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2c(C)n3c4c(cccc24)OCC3CN2CCOCC2)cc1
InChIInChI=1S/C24H26N2O3S/c1-16-22(24(27)17-6-8-19(30-2)9-7-17)20-4-3-5-21-23(20)26(16)18(15-29-21)14-25-10-12-28-13-11-25/h3-9,18H,10-15H2,1-2H3
InChIKeyUJDWLIOYQOZKLT-UHFFFAOYSA-N
XLogP4.17
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone (CID 54356031) is [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)c2c(C)n3c4c(cccc24)OCC3CN2CCOCC2)cc1.
What is the InChIKey of [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is UJDWLIOYQOZKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16-22(24(27)17-6-8-19(30-2)9-7-17)20-4-3-5-21-23(20)26(16)18(15-29-21)14-25-10-12-28-13-11-25/h3-9,18H,10-15H2,1-2H3.
What are the key properties of [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone?
[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 422.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 54356031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).