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

C27H29N7O3S — CID 155921454

IUPAC6-oxo-7-(6-phenylpyrimidin-4-yl)-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(c4cc(-c5ccccc5)ncn4)C4CCNC(S2)C34)C1
InChIInChI=1S/C27H29N7O3S/c1-2-21(35)33-12-6-9-17(14-33)31-25(36)24-23-22-19(10-11-28-26(22)38-24)34(27(37)32-23)20-13-18(29-15-30-20)16-7-4-3-5-8-16/h2-5,7-8,13,15,17,19,22,26,28H,1,6,9-12,14H2,(H,31,36)(H,32,37)/t17-,19?,22?,26?/m1/s1
InChIKeyIJSRGJPMWMUHIG-WOBNGOBWSA-N
MW531.64 g/mol
LogP2.23
Rot. Bonds5

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

6-oxo-7-(6-phenylpyrimidin-4-yl)-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 155921454) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 6-oxo-7-(6-phenylpyrimidin-4-yl)-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 Name6-oxo-7-(6-phenylpyrimidin-4-yl)-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 CID155921454
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name6-oxo-7-(6-phenylpyrimidin-4-yl)-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(c4cc(-c5ccccc5)ncn4)C4CCNC(S2)C34)C1
InChIInChI=1S/C27H29N7O3S/c1-2-21(35)33-12-6-9-17(14-33)31-25(36)24-23-22-19(10-11-28-26(22)38-24)34(27(37)32-23)20-13-18(29-15-30-20)16-7-4-3-5-8-16/h2-5,7-8,13,15,17,19,22,26,28H,1,6,9-12,14H2,(H,31,36)(H,32,37)/t17-,19?,22?,26?/m1/s1
InChIKeyIJSRGJPMWMUHIG-WOBNGOBWSA-N
XLogP2.23
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(6-phenylpyrimidin-4-yl)-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 6-oxo-7-(6-phenylpyrimidin-4-yl)-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 155921454) is 6-oxo-7-(6-phenylpyrimidin-4-yl)-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 6-oxo-7-(6-phenylpyrimidin-4-yl)-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 6-oxo-7-(6-phenylpyrimidin-4-yl)-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(c4cc(-c5ccccc5)ncn4)C4CCNC(S2)C34)C1.
What is the InChIKey of 6-oxo-7-(6-phenylpyrimidin-4-yl)-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 IJSRGJPMWMUHIG-WOBNGOBWSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-2-21(35)33-12-6-9-17(14-33)31-25(36)24-23-22-19(10-11-28-26(22)38-24)34(27(37)32-23)20-13-18(29-15-30-20)16-7-4-3-5-8-16/h2-5,7-8,13,15,17,19,22,26,28H,1,6,9-12,14H2,(H,31,36)(H,32,37)/t17-,19?,22?,26?/m1/s1.
What are the key properties of 6-oxo-7-(6-phenylpyrimidin-4-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
6-oxo-7-(6-phenylpyrimidin-4-yl)-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 531.64 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-(6-phenylpyrimidin-4-yl)-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 155921454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).