8-(3-methylbutyl)-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

C26H38N6O2S — CID 20904781

IUPAC8-(3-methylbutyl)-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)CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(N4CCCCC4)CC3)nnc12
InChIInChI=1S/C26H38N6O2S/c1-19(2)9-17-31-25(34)24-21(12-18-35-24)32-22(27-28-26(31)32)7-6-8-23(33)30-15-10-20(11-16-30)29-13-4-3-5-14-29/h12,18-20H,3-11,13-17H2,1-2H3
InChIKeyPXACVZAKHMYKNJ-UHFFFAOYSA-N
MW498.70 g/mol
LogP3.95
Rot. Bonds8

About 8-(3-methylbutyl)-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-(3-methylbutyl)-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 20904781) has the molecular formula C26H38N6O2S and a molecular weight of 498.70 g/mol. Its IUPAC name is 8-(3-methylbutyl)-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-(3-methylbutyl)-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 CID20904781
Molecular FormulaC26H38N6O2S
Molecular Weight498.70 g/mol
Exact Mass498.28
IUPAC Name8-(3-methylbutyl)-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)CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(N4CCCCC4)CC3)nnc12
InChIInChI=1S/C26H38N6O2S/c1-19(2)9-17-31-25(34)24-21(12-18-35-24)32-22(27-28-26(31)32)7-6-8-23(33)30-15-10-20(11-16-30)29-13-4-3-5-14-29/h12,18-20H,3-11,13-17H2,1-2H3
InChIKeyPXACVZAKHMYKNJ-UHFFFAOYSA-N
XLogP3.95
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.70
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(3-methylbutyl)-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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methylbutyl)-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-(3-methylbutyl)-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 20904781) is 8-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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)CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(N4CCCCC4)CC3)nnc12.
What is the InChIKey of 8-(3-methylbutyl)-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 PXACVZAKHMYKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2S/c1-19(2)9-17-31-25(34)24-21(12-18-35-24)32-22(27-28-26(31)32)7-6-8-23(33)30-15-10-20(11-16-30)29-13-4-3-5-14-29/h12,18-20H,3-11,13-17H2,1-2H3.
What are the key properties of 8-(3-methylbutyl)-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-(3-methylbutyl)-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 498.70 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylbutyl)-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 20904781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).