6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C27H28N6O3S — CID 155922922

IUPAC6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1
InChIInChI=1S/C27H28N6O3S/c1-2-21(34)32-13-10-17(15-32)30-25(35)24-23-22-20(9-12-29-26(22)37-24)33(27(36)31-23)18-8-11-28-19(14-18)16-6-4-3-5-7-16/h2-8,11,14,17,20,22,26,29H,1,9-10,12-13,15H2,(H,30,35)(H,31,36)/t17-,20?,22?,26?/m1/s1
InChIKeyLMZGTAMHVBGBQJ-LLFRVYHXSA-N
MW516.63 g/mol
LogP2.44
Rot. Bonds5

About 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922922) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922922
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1
InChIInChI=1S/C27H28N6O3S/c1-2-21(34)32-13-10-17(15-32)30-25(35)24-23-22-20(9-12-29-26(22)37-24)33(27(36)31-23)18-8-11-28-19(14-18)16-6-4-3-5-7-16/h2-8,11,14,17,20,22,26,29H,1,9-10,12-13,15H2,(H,30,35)(H,31,36)/t17-,20?,22?,26?/m1/s1
InChIKeyLMZGTAMHVBGBQJ-LLFRVYHXSA-N
XLogP2.44
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-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-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922922) is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-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-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-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-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1.
What is the InChIKey of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is LMZGTAMHVBGBQJ-LLFRVYHXSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-2-21(34)32-13-10-17(15-32)30-25(35)24-23-22-20(9-12-29-26(22)37-24)33(27(36)31-23)18-8-11-28-19(14-18)16-6-4-3-5-7-16/h2-8,11,14,17,20,22,26,29H,1,9-10,12-13,15H2,(H,30,35)(H,31,36)/t17-,20?,22?,26?/m1/s1.
What are the key properties of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).