7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C25H30N4O3S2 — CID 3284348

IUPAC7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)COC(C(C)C)C4)cc1
InChIInChI=1S/C25H30N4O3S2/c1-14(2)10-11-33-25-27-26-24-28(16-6-8-17(31-5)9-7-16)22(30)21-18-12-19(15(3)4)32-13-20(18)34-23(21)29(24)25/h6-9,14-15,19H,10-13H2,1-5H3
InChIKeyOZEAFPYMVCTQDG-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.34
Rot. Bonds7

About 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 3284348) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID3284348
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC Name7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)COC(C(C)C)C4)cc1
InChIInChI=1S/C25H30N4O3S2/c1-14(2)10-11-33-25-27-26-24-28(16-6-8-17(31-5)9-7-16)22(30)21-18-12-19(15(3)4)32-13-20(18)34-23(21)29(24)25/h6-9,14-15,19H,10-13H2,1-5H3
InChIKeyOZEAFPYMVCTQDG-UHFFFAOYSA-N
XLogP5.34
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 3284348) is 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)COC(C(C)C)C4)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is OZEAFPYMVCTQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-14(2)10-11-33-25-27-26-24-28(16-6-8-17(31-5)9-7-16)22(30)21-18-12-19(15(3)4)32-13-20(18)34-23(21)29(24)25/h6-9,14-15,19H,10-13H2,1-5H3.
What are the key properties of 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 498.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-3-(3-methylbutylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 3284348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).