4-[ethyl(methyl)amino]-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

C23H26N6O2S — CID 143205191

IUPAC4-[ethyl(methyl)amino]-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
SMILESCCN(C)c1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1
InChIInChI=1S/C23H26N6O2S/c1-3-27(2)23-25-14-15-19(30)18(21(31)24-10-13-28-11-6-7-12-28)22-29(20(15)26-23)16-8-4-5-9-17(16)32-22/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,24,31)
InChIKeyPBKKMYROZDMSKH-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.74
Rot. Bonds6

About 4-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-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 143205191) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-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 CID143205191
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name4-[ethyl(methyl)amino]-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
SMILESCCN(C)c1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1
InChIInChI=1S/C23H26N6O2S/c1-3-27(2)23-25-14-15-19(30)18(21(31)24-10-13-28-11-6-7-12-28)22-29(20(15)26-23)16-8-4-5-9-17(16)32-22/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,24,31)
InChIKeyPBKKMYROZDMSKH-UHFFFAOYSA-N
XLogP2.74
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-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 143205191) is 4-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-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 CCN(C)c1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1.
What is the InChIKey of 4-[ethyl(methyl)amino]-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 PBKKMYROZDMSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-3-27(2)23-25-14-15-19(30)18(21(31)24-10-13-28-11-6-7-12-28)22-29(20(15)26-23)16-8-4-5-9-17(16)32-22/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,24,31).
What are the key properties of 4-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-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 450.57 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-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 143205191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).