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

C26H30N6O2S — CID 155921491

IUPAC7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1c(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCNC4)SC4NCCC2C34)ccnc1-c1ccccc1
InChIInChI=1S/C26H30N6O2S/c1-15-18(9-12-28-21(15)16-6-3-2-4-7-16)32-19-10-13-29-25-20(19)22(31-26(32)34)23(35-25)24(33)30-17-8-5-11-27-14-17/h2-4,6-7,9,12,17,19-20,25,27,29H,5,8,10-11,13-14H2,1H3,(H,30,33)(H,31,34)/t17-,19?,20?,25?/m1/s1
InChIKeyPUBSSKZYSYISDZ-RQILOKFUSA-N
MW490.63 g/mol
LogP2.72
Rot. Bonds4

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

7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921491) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155921491
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1c(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCNC4)SC4NCCC2C34)ccnc1-c1ccccc1
InChIInChI=1S/C26H30N6O2S/c1-15-18(9-12-28-21(15)16-6-3-2-4-7-16)32-19-10-13-29-25-20(19)22(31-26(32)34)23(35-25)24(33)30-17-8-5-11-27-14-17/h2-4,6-7,9,12,17,19-20,25,27,29H,5,8,10-11,13-14H2,1H3,(H,30,33)(H,31,34)/t17-,19?,20?,25?/m1/s1
InChIKeyPUBSSKZYSYISDZ-RQILOKFUSA-N
XLogP2.72
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-[2-Oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 59554942
5-[2-Oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(2-pyridin-2-ylethyl)-1,3-thiazolidin-4-one
CID 59555245
N-(4-isopropylphenyl)-2-((2-oxo-1-(pyridin-2-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 16032792
1-(4-Methylsulfanyl-phenyl)-3-((2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-urea
CID 25001269
US10562891, Example 146
CID 154826829
US10800792, Example 669
CID 155921440
US10800792, Example 676
CID 155921445
US10800792, Example 677
CID 155921446
US10800792, Example 678
CID 155921447
US10800792, Example 685
CID 155921454
US10800792, Example 692
CID 155921459
US10800792, Example 695
CID 155921462

Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-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 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921491) is 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-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 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-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 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1c(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCNC4)SC4NCCC2C34)ccnc1-c1ccccc1.
What is the InChIKey of 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is PUBSSKZYSYISDZ-RQILOKFUSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-15-18(9-12-28-21(15)16-6-3-2-4-7-16)32-19-10-13-29-25-20(19)22(31-26(32)34)23(35-25)24(33)30-17-8-5-11-27-14-17/h2-4,6-7,9,12,17,19-20,25,27,29H,5,8,10-11,13-14H2,1H3,(H,30,33)(H,31,34)/t17-,19?,20?,25?/m1/s1.
What are the key properties of 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-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 490.63 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-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 155921491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).