4-(dimethylamino)-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

C22H24N6O2S — CID 59516599

IUPAC4-(dimethylamino)-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
SMILESCN(C)c1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1
InChIInChI=1S/C22H24N6O2S/c1-26(2)22-24-13-14-18(29)17(20(30)23-9-12-27-10-5-6-11-27)21-28(19(14)25-22)15-7-3-4-8-16(15)31-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,23,30)
InChIKeyVAUBCBNSTLLVDR-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.35
Rot. Bonds5

About 4-(dimethylamino)-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-(dimethylamino)-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 59516599) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-(dimethylamino)-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-(dimethylamino)-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 CID59516599
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name4-(dimethylamino)-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
SMILESCN(C)c1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1
InChIInChI=1S/C22H24N6O2S/c1-26(2)22-24-13-14-18(29)17(20(30)23-9-12-27-10-5-6-11-27)21-28(19(14)25-22)15-7-3-4-8-16(15)31-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,23,30)
InChIKeyVAUBCBNSTLLVDR-UHFFFAOYSA-N
XLogP2.35
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(dimethylamino)-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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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-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-(dimethylamino)-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 59516599) is 4-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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 CN(C)c1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1.
What is the InChIKey of 4-(dimethylamino)-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 VAUBCBNSTLLVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-26(2)22-24-13-14-18(29)17(20(30)23-9-12-27-10-5-6-11-27)21-28(19(14)25-22)15-7-3-4-8-16(15)31-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,23,30).
What are the key properties of 4-(dimethylamino)-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-(dimethylamino)-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 436.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-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 59516599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).