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7-(2-cyclobutyl-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

C23H30N6O2S — CID 155921407

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-(2-cyclobutyl-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(C4CCC4)c3)C3CCNC(S1)C23
InChIInChI=1S/C23H30N6O2S/c30-21(27-14-5-2-8-24-12-14)20-19-18-17(7-10-26-22(18)32-20)29(23(31)28-19)15-6-9-25-16(11-15)13-3-1-4-13/h6,9,11,13-14,17-18,22,24,26H,1-5,7-8,10,12H2,(H,27,30)(H,28,31)/t14-,17?,18?,22?/m1/s1
InChIKeyPTJMVEYWDQBSGQ-SNIFEWGJSA-N
MW454.60 g/mol
LogP2.01
Rot. Bonds4

About 7-(2-cyclobutyl-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-cyclobutyl-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 155921407) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 7-(2-cyclobutyl-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-cyclobutyl-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 CID155921407
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name7-(2-cyclobutyl-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(C4CCC4)c3)C3CCNC(S1)C23
InChIInChI=1S/C23H30N6O2S/c30-21(27-14-5-2-8-24-12-14)20-19-18-17(7-10-26-22(18)32-20)29(23(31)28-19)15-6-9-25-16(11-15)13-3-1-4-13/h6,9,11,13-14,17-18,22,24,26H,1-5,7-8,10,12H2,(H,27,30)(H,28,31)/t14-,17?,18?,22?/m1/s1
InChIKeyPTJMVEYWDQBSGQ-SNIFEWGJSA-N
XLogP2.01
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-(2-cyclobutyl-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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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclobutyl-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-cyclobutyl-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 155921407) is 7-(2-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C4CCC4)c3)C3CCNC(S1)C23.
What is the InChIKey of 7-(2-cyclobutyl-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 PTJMVEYWDQBSGQ-SNIFEWGJSA-N. The full InChI is InChI=1S/C23H30N6O2S/c30-21(27-14-5-2-8-24-12-14)20-19-18-17(7-10-26-22(18)32-20)29(23(31)28-19)15-6-9-25-16(11-15)13-3-1-4-13/h6,9,11,13-14,17-18,22,24,26H,1-5,7-8,10,12H2,(H,27,30)(H,28,31)/t14-,17?,18?,22?/m1/s1.
What are the key properties of 7-(2-cyclobutyl-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-cyclobutyl-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 454.60 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclobutyl-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 155921407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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