7-(2-cyclohexyl-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

C25H34N6O2S — CID 155921489

IUPAC7-(2-cyclohexyl-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
SMILESO=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3ccnc(C4CCCCC4)c3)C3CCNC(S1)C23
InChIInChI=1S/C25H34N6O2S/c32-23(29-16-7-4-10-26-14-16)22-21-20-19(9-12-28-24(20)34-22)31(25(33)30-21)17-8-11-27-18(13-17)15-5-2-1-3-6-15/h8,11,13,15-16,19-20,24,26,28H,1-7,9-10,12,14H2,(H,29,32)(H,30,33)/t16-,19?,20?,24?/m1/s1
InChIKeyAKDDFUXQOLXECO-QLDSGSDYSA-N
MW482.65 g/mol
LogP2.79
Rot. Bonds4

About 7-(2-cyclohexyl-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-(2-cyclohexyl-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 155921489) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 7-(2-cyclohexyl-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-(2-cyclohexyl-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 CID155921489
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC Name7-(2-cyclohexyl-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
SMILESO=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3ccnc(C4CCCCC4)c3)C3CCNC(S1)C23
InChIInChI=1S/C25H34N6O2S/c32-23(29-16-7-4-10-26-14-16)22-21-20-19(9-12-28-24(20)34-22)31(25(33)30-21)17-8-11-27-18(13-17)15-5-2-1-3-6-15/h8,11,13,15-16,19-20,24,26,28H,1-7,9-10,12,14H2,(H,29,32)(H,30,33)/t16-,19?,20?,24?/m1/s1
InChIKeyAKDDFUXQOLXECO-QLDSGSDYSA-N
XLogP2.79
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-(2-cyclohexyl-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

US10562891, Example 18
CID 154826716
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
US10800792, Example 697
CID 155921464
US10800792, Example 698
CID 155921465
US10800792, Example 701
CID 155921467
US10800792, Example 709
CID 155921474

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclohexyl-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-(2-cyclohexyl-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 155921489) is 7-(2-cyclohexyl-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-(2-cyclohexyl-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-(2-cyclohexyl-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 O=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3ccnc(C4CCCCC4)c3)C3CCNC(S1)C23.
What is the InChIKey of 7-(2-cyclohexyl-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 AKDDFUXQOLXECO-QLDSGSDYSA-N. The full InChI is InChI=1S/C25H34N6O2S/c32-23(29-16-7-4-10-26-14-16)22-21-20-19(9-12-28-24(20)34-22)31(25(33)30-21)17-8-11-27-18(13-17)15-5-2-1-3-6-15/h8,11,13,15-16,19-20,24,26,28H,1-7,9-10,12,14H2,(H,29,32)(H,30,33)/t16-,19?,20?,24?/m1/s1.
What are the key properties of 7-(2-cyclohexyl-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-(2-cyclohexyl-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 482.65 g/mol, XLogP of 2.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclohexyl-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 155921489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).