4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide

C26H29N7O3S — CID 11519222

IUPAC4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
SMILESCC(=O)N1CCN(c2ncc3c(=O)c(C(=O)NCCN4CCCC4)c4sc5ccccc5n4c3n2)CC1
InChIInChI=1S/C26H29N7O3S/c1-17(34)31-12-14-32(15-13-31)26-28-16-18-22(35)21(24(36)27-8-11-30-9-4-5-10-30)25-33(23(18)29-26)19-6-2-3-7-20(19)37-25/h2-3,6-7,16H,4-5,8-15H2,1H3,(H,27,36)
InChIKeyZQLYDJMESIUGJN-UHFFFAOYSA-N
MW519.63 g/mol
LogP1.95
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide

4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide (PubChem CID 11519222) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
PubChem CID11519222
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC Name4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
SMILESCC(=O)N1CCN(c2ncc3c(=O)c(C(=O)NCCN4CCCC4)c4sc5ccccc5n4c3n2)CC1
InChIInChI=1S/C26H29N7O3S/c1-17(34)31-12-14-32(15-13-31)26-28-16-18-22(35)21(24(36)27-8-11-30-9-4-5-10-30)25-33(23(18)29-26)19-6-2-3-7-20(19)37-25/h2-3,6-7,16H,4-5,8-15H2,1H3,(H,27,36)
InChIKeyZQLYDJMESIUGJN-UHFFFAOYSA-N
XLogP1.95
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide with MolForge

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CID 16225096
CID 16225097
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CID 16225308
CID 16225308
CID 16225309
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CID 16225718

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide (CID 11519222) is 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide is CC(=O)N1CCN(c2ncc3c(=O)c(C(=O)NCCN4CCCC4)c4sc5ccccc5n4c3n2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
The InChIKey is ZQLYDJMESIUGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-17(34)31-12-14-32(15-13-31)26-28-16-18-22(35)21(24(36)27-8-11-30-9-4-5-10-30)25-33(23(18)29-26)19-6-2-3-7-20(19)37-25/h2-3,6-7,16H,4-5,8-15H2,1H3,(H,27,36).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide is sourced from PubChem (CID 11519222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).