5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one

C27H25N3O4S — CID 1419472

IUPAC5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
SMILESCc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1
InChIInChI=1S/C27H25N3O4S/c1-16-4-7-19(8-5-16)30-25(31)20-11-18-13-34-27(2,3)12-21(18)28-24(20)29-26(30)35-14-17-6-9-22-23(10-17)33-15-32-22/h4-11H,12-15H2,1-3H3
InChIKeyLZPAVFNJZVFHIU-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.96
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one

5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one (PubChem CID 1419472) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
PubChem CID1419472
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
SMILESCc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1
InChIInChI=1S/C27H25N3O4S/c1-16-4-7-19(8-5-16)30-25(31)20-11-18-13-34-27(2,3)12-21(18)28-24(20)29-26(30)35-14-17-6-9-22-23(10-17)33-15-32-22/h4-11H,12-15H2,1-3H3
InChIKeyLZPAVFNJZVFHIU-UHFFFAOYSA-N
XLogP4.96
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 5100261
13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 4714032
13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 5196183
ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate
CID 3524251
N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide
CID 1389624
6-ethyl-13,13-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 907552
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 42806067
5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine
CID 1387019
2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 1422616
4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
CID 46726291
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-12,12-dimethyl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1212975
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one (CID 1419472) is 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one is Cc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The InChIKey is LZPAVFNJZVFHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-16-4-7-19(8-5-16)30-25(31)20-11-18-13-34-27(2,3)12-21(18)28-24(20)29-26(30)35-14-17-6-9-22-23(10-17)33-15-32-22/h4-11H,12-15H2,1-3H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one has a molecular weight of 487.58 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one is sourced from PubChem (CID 1419472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).