N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C27H32N6O3S — CID 155922772

About N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922772) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155922772
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: Cc1cc(Oc2ccncc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C)C3)SC3NCCC1C23
• InChI: InChI=1S/C27H32N6O3S/c1-16-14-19(36-18-7-10-28-11-8-18)5-6-20(16)33-21-9-12-29-26-22(21)23(31-27(33)35)24(37-26)25(34)30-17-4-3-13-32(2)15-17/h5-8,10-11,14,17,21-22,26,29H,3-4,9,12-13,15H2,1-2H3,(H,30,34)(H,31,35)/t17-,21?,22?,26?/m1/s1
• InChIKey: MIVRBHYTQZDYBC-WKBUCKLXSA-N
• XLogP: 3.18
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922772) is N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-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-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2ccncc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C)C3)SC3NCCC1C23.

What is the InChIKey of N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is MIVRBHYTQZDYBC-WKBUCKLXSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-16-14-19(36-18-7-10-28-11-8-18)5-6-20(16)33-21-9-12-29-26-22(21)23(31-27(33)35)24(37-26)25(34)30-17-4-3-13-32(2)15-17/h5-8,10-11,14,17,21-22,26,29H,3-4,9,12-13,15H2,1-2H3,(H,30,34)(H,31,35)/t17-,21?,22?,26?/m1/s1.

What are the key properties of N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).