11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

C25H29N3O3S — CID 15989167

IUPAC11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)N3CCC(C)CC3)c2=O)CCC4)cc1
InChIInChI=1S/C25H29N3O3S/c1-3-17-7-9-18(10-8-17)28-23(30)22-19-5-4-6-20(19)32-24(22)27(25(28)31)15-21(29)26-13-11-16(2)12-14-26/h7-10,16H,3-6,11-15H2,1-2H3
InChIKeyJWJBFRWNKXZQES-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.52
Rot. Bonds4

About 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (PubChem CID 15989167) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.

Molecular Properties

Compound Name11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
PubChem CID15989167
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)N3CCC(C)CC3)c2=O)CCC4)cc1
InChIInChI=1S/C25H29N3O3S/c1-3-17-7-9-18(10-8-17)28-23(30)22-19-5-4-6-20(19)32-24(22)27(25(28)31)15-21(29)26-13-11-16(2)12-14-26/h7-10,16H,3-6,11-15H2,1-2H3
InChIKeyJWJBFRWNKXZQES-UHFFFAOYSA-N
XLogP3.52
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The IUPAC name of 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (CID 15989167) is 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.
What is the SMILES notation for 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The canonical SMILES for 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)N3CCC(C)CC3)c2=O)CCC4)cc1.
What is the InChIKey of 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The InChIKey is JWJBFRWNKXZQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-3-17-7-9-18(10-8-17)28-23(30)22-19-5-4-6-20(19)32-24(22)27(25(28)31)15-21(29)26-13-11-16(2)12-14-26/h7-10,16H,3-6,11-15H2,1-2H3.
What are the key properties of 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione has a molecular weight of 451.59 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethylphenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is sourced from PubChem (CID 15989167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).