11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C23H22N4O2S — CID 41142176

IUPAC11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n([C@H](C(=O)N3CCCC3)c3ccccc3)cnc12
InChIInChI=1S/C23H22N4O2S/c1-14-12-15(2)25-21-17(14)18-20(30-21)23(29)27(13-24-18)19(16-8-4-3-5-9-16)22(28)26-10-6-7-11-26/h3-5,8-9,12-13,19H,6-7,10-11H2,1-2H3/t19-/m0/s1
InChIKeyQSIJAVIZJKIRBP-IBGZPJMESA-N
MW418.52 g/mol
LogP3.83
Rot. Bonds3

About 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 41142176) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID41142176
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n([C@H](C(=O)N3CCCC3)c3ccccc3)cnc12
InChIInChI=1S/C23H22N4O2S/c1-14-12-15(2)25-21-17(14)18-20(30-21)23(29)27(13-24-18)19(16-8-4-3-5-9-16)22(28)26-10-6-7-11-26/h3-5,8-9,12-13,19H,6-7,10-11H2,1-2H3/t19-/m0/s1
InChIKeyQSIJAVIZJKIRBP-IBGZPJMESA-N
XLogP3.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Launch Full Analysis

Related Compounds

5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 12543303
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-phenylacetamide
CID 40683074
N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide
CID 7997418
5-[(2-fluorophenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 40683073
5-(2-chloroethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 15135816
ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate
CID 58677914
2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid
CID 53369120
5-[(2R)-1-(azepan-1-yl)-1-oxobutan-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94069442
11,13-dimethyl-6-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433811
4-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(3,4-dimethylphenyl)benzamide
CID 46362674
(4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
CID 27042295
5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 20894795

Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 41142176) is 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)n([C@H](C(=O)N3CCCC3)c3ccccc3)cnc12.
What is the InChIKey of 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is QSIJAVIZJKIRBP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-14-12-15(2)25-21-17(14)18-20(30-21)23(29)27(13-24-18)19(16-8-4-3-5-9-16)22(28)26-10-6-7-11-26/h3-5,8-9,12-13,19H,6-7,10-11H2,1-2H3/t19-/m0/s1.
What are the key properties of 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 418.52 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 41142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).