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

C25H28N6O2S — CID 155922964

IUPAC6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESO=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3cc(-c4ccccc4)ccn3)C3CCNC(S1)C23
InChIInChI=1S/C25H28N6O2S/c32-23(29-17-7-4-10-26-14-17)22-21-20-18(9-12-28-24(20)34-22)31(25(33)30-21)19-13-16(8-11-27-19)15-5-2-1-3-6-15/h1-3,5-6,8,11,13,17-18,20,24,26,28H,4,7,9-10,12,14H2,(H,29,32)(H,30,33)/t17-,18?,20?,24?/m1/s1
InChIKeyUTYOTDIAZJNZSY-HVLGOGJMSA-N
MW476.61 g/mol
LogP2.41
Rot. Bonds4

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

6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922964) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922964
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESO=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3cc(-c4ccccc4)ccn3)C3CCNC(S1)C23
InChIInChI=1S/C25H28N6O2S/c32-23(29-17-7-4-10-26-14-17)22-21-20-18(9-12-28-24(20)34-22)31(25(33)30-21)19-13-16(8-11-27-19)15-5-2-1-3-6-15/h1-3,5-6,8,11,13,17-18,20,24,26,28H,4,7,9-10,12,14H2,(H,29,32)(H,30,33)/t17-,18?,20?,24?/m1/s1
InChIKeyUTYOTDIAZJNZSY-HVLGOGJMSA-N
XLogP2.41
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-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-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922964) is 6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-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-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-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-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is O=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3cc(-c4ccccc4)ccn3)C3CCNC(S1)C23.
What is the InChIKey of 6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is UTYOTDIAZJNZSY-HVLGOGJMSA-N. The full InChI is InChI=1S/C25H28N6O2S/c32-23(29-17-7-4-10-26-14-17)22-21-20-18(9-12-28-24(20)34-22)31(25(33)30-21)19-13-16(8-11-27-19)15-5-2-1-3-6-15/h1-3,5-6,8,11,13,17-18,20,24,26,28H,4,7,9-10,12,14H2,(H,29,32)(H,30,33)/t17-,18?,20?,24?/m1/s1.
What are the key properties of 6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-(4-phenyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).