6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C24H26N6O2S — CID 155922957

IUPAC6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESO=C(N[C@@H]1CCNC1)C1=C2NC(=O)N(c3ccnc(-c4ccccc4)c3)C3CCNC(S1)C23
InChIInChI=1S/C24H26N6O2S/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/h1-5,7,10,12,15,18-19,23,25,27H,6,8-9,11,13H2,(H,28,31)(H,29,32)/t15-,18?,19?,23?/m1/s1
InChIKeyXCWQVFKGJQLFOJ-JLGTUDDPSA-N
MW462.58 g/mol
LogP2.02
Rot. Bonds4

About 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922957) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922957
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESO=C(N[C@@H]1CCNC1)C1=C2NC(=O)N(c3ccnc(-c4ccccc4)c3)C3CCNC(S1)C23
InChIInChI=1S/C24H26N6O2S/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/h1-5,7,10,12,15,18-19,23,25,27H,6,8-9,11,13H2,(H,28,31)(H,29,32)/t15-,18?,19?,23?/m1/s1
InChIKeyXCWQVFKGJQLFOJ-JLGTUDDPSA-N
XLogP2.02
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922957) is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is O=C(N[C@@H]1CCNC1)C1=C2NC(=O)N(c3ccnc(-c4ccccc4)c3)C3CCNC(S1)C23.
What is the InChIKey of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is XCWQVFKGJQLFOJ-JLGTUDDPSA-N. The full InChI is InChI=1S/C24H26N6O2S/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/h1-5,7,10,12,15,18-19,23,25,27H,6,8-9,11,13H2,(H,28,31)(H,29,32)/t15-,18?,19?,23?/m1/s1.
What are the key properties of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 2.02, 4 rotatable bonds, 4 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-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).