1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H25ClN4O2S — CID 146445121

IUPAC1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CC2CC1CN2
InChIInChI=1S/C25H25ClN4O2S/c1-14-6-15(26)7-20(21(14)13-29-11-16-8-17(29)10-28-16)19-4-5-27-22-9-18(33-25(19)22)12-30-23(31)2-3-24(30)32/h4-7,9,16-17,28H,2-3,8,10-13H2,1H3
InChIKeyIUTFODNFRQOZGL-UHFFFAOYSA-N
MW481.02 g/mol
LogP4.12
Rot. Bonds5

About 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 146445121) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID146445121
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CC2CC1CN2
InChIInChI=1S/C25H25ClN4O2S/c1-14-6-15(26)7-20(21(14)13-29-11-16-8-17(29)10-28-16)19-4-5-27-22-9-18(33-25(19)22)12-30-23(31)2-3-24(30)32/h4-7,9,16-17,28H,2-3,8,10-13H2,1H3
InChIKeyIUTFODNFRQOZGL-UHFFFAOYSA-N
XLogP4.12
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 146445121) is 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CC2CC1CN2.
What is the InChIKey of 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is IUTFODNFRQOZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-14-6-15(26)7-20(21(14)13-29-11-16-8-17(29)10-28-16)19-4-5-27-22-9-18(33-25(19)22)12-30-23(31)2-3-24(30)32/h4-7,9,16-17,28H,2-3,8,10-13H2,1H3.
What are the key properties of 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 481.02 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146445121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).