5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C19H19N3O4S — CID 2059292

IUPAC5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1cccn2c(=O)c3cc(C(=O)N4CCC5(CC4)OCCO5)sc3nc12
InChIInChI=1S/C19H19N3O4S/c1-12-3-2-6-22-15(12)20-16-13(17(22)23)11-14(27-16)18(24)21-7-4-19(5-8-21)25-9-10-26-19/h2-3,6,11H,4-5,7-10H2,1H3
InChIKeyYOCOOKHTUPFDRB-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.20
Rot. Bonds1

About 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 2059292) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID2059292
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1cccn2c(=O)c3cc(C(=O)N4CCC5(CC4)OCCO5)sc3nc12
InChIInChI=1S/C19H19N3O4S/c1-12-3-2-6-22-15(12)20-16-13(17(22)23)11-14(27-16)18(24)21-7-4-19(5-8-21)25-9-10-26-19/h2-3,6,11H,4-5,7-10H2,1H3
InChIKeyYOCOOKHTUPFDRB-UHFFFAOYSA-N
XLogP2.20
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 2059292) is 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is Cc1cccn2c(=O)c3cc(C(=O)N4CCC5(CC4)OCCO5)sc3nc12.
What is the InChIKey of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is YOCOOKHTUPFDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-12-3-2-6-22-15(12)20-16-13(17(22)23)11-14(27-16)18(24)21-7-4-19(5-8-21)25-9-10-26-19/h2-3,6,11H,4-5,7-10H2,1H3.
What are the key properties of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 385.45 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 2059292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).