8-oxo-4-(propan-2-ylamino)-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 59516446

About 8-oxo-4-(propan-2-ylamino)-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

8-oxo-4-(propan-2-ylamino)-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 59516446) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 8-oxo-4-(propan-2-ylamino)-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 Name: 8-oxo-4-(propan-2-ylamino)-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: 59516446
• Molecular Formula: C23H26N6O2S
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.18
• IUPAC Name: 8-oxo-4-(propan-2-ylamino)-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
• SMILES: CC(C)Nc1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1
• InChI: InChI=1S/C23H26N6O2S/c1-14(2)26-23-25-13-15-19(30)18(21(31)24-9-12-28-10-5-6-11-28)22-29(20(15)27-23)16-7-3-4-8-17(16)32-22/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,24,31)(H,25,26,27)
• InChIKey: NAWBZVYNYOVUSY-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-oxo-4-(propan-2-ylamino)-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 8-oxo-4-(propan-2-ylamino)-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 59516446) is 8-oxo-4-(propan-2-ylamino)-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 8-oxo-4-(propan-2-ylamino)-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 8-oxo-4-(propan-2-ylamino)-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(C)Nc1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1.

What is the InChIKey of 8-oxo-4-(propan-2-ylamino)-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 NAWBZVYNYOVUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-14(2)26-23-25-13-15-19(30)18(21(31)24-9-12-28-10-5-6-11-28)22-29(20(15)27-23)16-7-3-4-8-17(16)32-22/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,24,31)(H,25,26,27).

What are the key properties of 8-oxo-4-(propan-2-ylamino)-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?

8-oxo-4-(propan-2-ylamino)-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 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-4-(propan-2-ylamino)-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 59516446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).