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

C29H32N6O3S — CID 155921445

IUPAC7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C29H32N6O3S/c1-3-22(36)34-15-7-10-19(16-34)32-27(37)26-25-23-21(12-14-31-28(23)39-26)35(29(38)33-25)20-11-13-30-24(17(20)2)18-8-5-4-6-9-18/h3-6,8-9,11,13,19,21,23,28,31H,1,7,10,12,14-16H2,2H3,(H,32,37)(H,33,38)/t19-,21?,23?,28?/m1/s1
InChIKeyMUNDTNKAVPFDGX-SCIWHTQWSA-N
MW544.68 g/mol
LogP3.14
Rot. Bonds5

About 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921445) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155921445
Molecular FormulaC29H32N6O3S
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC Name7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C29H32N6O3S/c1-3-22(36)34-15-7-10-19(16-34)32-27(37)26-25-23-21(12-14-31-28(23)39-26)35(29(38)33-25)20-11-13-30-24(17(20)2)18-8-5-4-6-9-18/h3-6,8-9,11,13,19,21,23,28,31H,1,7,10,12,14-16H2,2H3,(H,32,37)(H,33,38)/t19-,21?,23?,28?/m1/s1
InChIKeyMUNDTNKAVPFDGX-SCIWHTQWSA-N
XLogP3.14
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 53.14
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 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921445) is 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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)-1-prop-2-enoylpiperidin-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)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4C)C4CCNC(S2)C34)C1.
What is the InChIKey of 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is MUNDTNKAVPFDGX-SCIWHTQWSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-3-22(36)34-15-7-10-19(16-34)32-27(37)26-25-23-21(12-14-31-28(23)39-26)35(29(38)33-25)20-11-13-30-24(17(20)2)18-8-5-4-6-9-18/h3-6,8-9,11,13,19,21,23,28,31H,1,7,10,12,14-16H2,2H3,(H,32,37)(H,33,38)/t19-,21?,23?,28?/m1/s1.
What are the key properties of 7-(3-methyl-2-phenyl-4-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 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)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).