6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C24H20N6O2S — CID 130474991

About 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130474991) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130474991
• Molecular Formula: C24H20N6O2S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.14
• IUPAC Name: 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: O=C(NC1CCNC1)c1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1
• InChI: InChI=1S/C24H20N6O2S/c31-22(28-15-6-9-25-13-15)21-20-19-18(8-11-27-23(19)33-21)30(24(32)29-20)16-7-10-26-17(12-16)14-4-2-1-3-5-14/h1-5,7-8,10-12,15,25H,6,9,13H2,(H,28,31)(H,29,32)
• InChIKey: HQQJNRQBEDIHLY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130474991) is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(NC1CCNC1)c1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1.

What is the InChIKey of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is HQQJNRQBEDIHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c31-22(28-15-6-9-25-13-15)21-20-19-18(8-11-27-23(19)33-21)30(24(32)29-20)16-7-10-26-17(12-16)14-4-2-1-3-5-14/h1-5,7-8,10-12,15,25H,6,9,13H2,(H,28,31)(H,29,32).

What are the key properties of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 130474991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).