7-[3-(3-methylphenyl)phenyl]-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

About 7-[3-(3-methylphenyl)phenyl]-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-(3-methylphenyl)phenyl]-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 155922880) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 7-[3-(3-methylphenyl)phenyl]-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 Name	7-[3-(3-methylphenyl)phenyl]-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	155922880
Molecular Formula	C30H33N5O3S
Molecular Weight	543.69 g/mol
Exact Mass	543.23
IUPAC Name	7-[3-(3-methylphenyl)phenyl]-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
SMILES	C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4cccc(-c5cccc(C)c5)c4)C4CCNC(S2)C34)C1
InChI	InChI=1S/C30H33N5O3S/c1-3-24(36)34-14-6-10-21(17-34)32-28(37)27-26-25-23(12-13-31-29(25)39-27)35(30(38)33-26)22-11-5-9-20(16-22)19-8-4-7-18(2)15-19/h3-5,7-9,11,15-16,21,23,25,29,31H,1,6,10,12-14,17H2,2H3,(H,32,37)(H,33,38)/t21-,23?,25?,29?/m1/s1
InChIKey	UTOAHJXHZHXMID-XGIVMCBUSA-N
XLogP	3.75
TPSA	93.78 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-methylphenyl)phenyl]-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-(3-methylphenyl)phenyl]-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 155922880) is 7-[3-(3-methylphenyl)phenyl]-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-(3-methylphenyl)phenyl]-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-(3-methylphenyl)phenyl]-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(c4cccc(-c5cccc(C)c5)c4)C4CCNC(S2)C34)C1.

What is the InChIKey of 7-[3-(3-methylphenyl)phenyl]-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 UTOAHJXHZHXMID-XGIVMCBUSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-3-24(36)34-14-6-10-21(17-34)32-28(37)27-26-25-23(12-13-31-29(25)39-27)35(30(38)33-26)22-11-5-9-20(16-22)19-8-4-7-18(2)15-19/h3-5,7-9,11,15-16,21,23,25,29,31H,1,6,10,12-14,17H2,2H3,(H,32,37)(H,33,38)/t21-,23?,25?,29?/m1/s1.

What are the key properties of 7-[3-(3-methylphenyl)phenyl]-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-(3-methylphenyl)phenyl]-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 543.69 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(3-methylphenyl)phenyl]-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 155922880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).