8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C25H36N6O2S — CID 20904753

IUPAC8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(N4CCCCC4)CC3)nnc12
InChIInChI=1S/C25H36N6O2S/c1-18(2)17-30-24(33)23-20(11-16-34-23)31-21(26-27-25(30)31)7-6-8-22(32)29-14-9-19(10-15-29)28-12-4-3-5-13-28/h11,16,18-19H,3-10,12-15,17H2,1-2H3
InChIKeyMZLJOVBISSLFED-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.56
Rot. Bonds7

About 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 20904753) has the molecular formula C25H36N6O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID20904753
Molecular FormulaC25H36N6O2S
Molecular Weight484.67 g/mol
Exact Mass484.26
IUPAC Name8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(N4CCCCC4)CC3)nnc12
InChIInChI=1S/C25H36N6O2S/c1-18(2)17-30-24(33)23-20(11-16-34-23)31-21(26-27-25(30)31)7-6-8-22(32)29-14-9-19(10-15-29)28-12-4-3-5-13-28/h11,16,18-19H,3-10,12-15,17H2,1-2H3
InChIKeyMZLJOVBISSLFED-UHFFFAOYSA-N
XLogP3.56
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-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 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 20904753) is 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(N4CCCCC4)CC3)nnc12.
What is the InChIKey of 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is MZLJOVBISSLFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2S/c1-18(2)17-30-24(33)23-20(11-16-34-23)31-21(26-27-25(30)31)7-6-8-22(32)29-14-9-19(10-15-29)28-12-4-3-5-13-28/h11,16,18-19H,3-10,12-15,17H2,1-2H3.
What are the key properties of 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 484.67 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 20904753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).