methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate

C24H27NO3S — CID 66597288

IUPACmethyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)CCC3
InChIInChI=1S/C24H27NO3S/c1-5-7-18(24(26)28-4)20-14(2)25-23-22(17-8-6-9-19(17)29-23)21(20)15-10-12-16(27-3)13-11-15/h10-13,18H,5-9H2,1-4H3
InChIKeyWKKZVVIELWHURB-UHFFFAOYSA-N
MW409.55 g/mol
LogP5.83
Rot. Bonds6

About methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate

methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate (PubChem CID 66597288) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate
PubChem CID66597288
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Namemethyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)CCC3
InChIInChI=1S/C24H27NO3S/c1-5-7-18(24(26)28-4)20-14(2)25-23-22(17-8-6-9-19(17)29-23)21(20)15-10-12-16(27-3)13-11-15/h10-13,18H,5-9H2,1-4H3
InChIKeyWKKZVVIELWHURB-UHFFFAOYSA-N
XLogP5.83
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate?
The IUPAC name of methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate (CID 66597288) is methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate.
What is the SMILES notation for methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate?
The canonical SMILES for methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate is CCCC(C(=O)OC)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)CCC3.
What is the InChIKey of methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate?
The InChIKey is WKKZVVIELWHURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-5-7-18(24(26)28-4)20-14(2)25-23-22(17-8-6-9-19(17)29-23)21(20)15-10-12-16(27-3)13-11-15/h10-13,18H,5-9H2,1-4H3.
What are the key properties of methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate?
methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate has a molecular weight of 409.55 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoate is sourced from PubChem (CID 66597288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).