N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C28H33N7O3S — CID 155921477

About N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921477) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155921477
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: CNCC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1
• InChI: InChI=1S/C28H33N7O3S/c1-29-15-22(36)34-13-5-8-18(16-34)32-26(37)25-24-23-21(10-12-31-27(23)39-25)35(28(38)33-24)19-9-11-30-20(14-19)17-6-3-2-4-7-17/h2-4,6-7,9,11,14,18,21,23,27,29,31H,5,8,10,12-13,15-16H2,1H3,(H,32,37)(H,33,38)/t18-,21?,23?,27?/m1/s1
• InChIKey: YIOYAOMDEDBLIO-SWAMOUOESA-N
• XLogP: 1.87
• TPSA: 118.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921477) is N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is CNCC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1.

What is the InChIKey of N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is YIOYAOMDEDBLIO-SWAMOUOESA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-29-15-22(36)34-13-5-8-18(16-34)32-26(37)25-24-23-21(10-12-31-27(23)39-25)35(28(38)33-24)19-9-11-30-20(14-19)17-6-3-2-4-7-17/h2-4,6-7,9,11,14,18,21,23,27,29,31H,5,8,10,12-13,15-16H2,1H3,(H,32,37)(H,33,38)/t18-,21?,23?,27?/m1/s1.

What are the key properties of N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 547.69 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).