7-(3-benzylphenyl)-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-benzylphenyl)-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-benzylphenyl)-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 155922879) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 7-(3-benzylphenyl)-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-benzylphenyl)-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	155922879
Molecular Formula	C30H33N5O3S
Molecular Weight	543.69 g/mol
Exact Mass	543.23
IUPAC Name	7-(3-benzylphenyl)-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(Cc5ccccc5)c4)C4CCNC(S2)C34)C1
InChI	InChI=1S/C30H33N5O3S/c1-2-24(36)34-15-7-11-21(18-34)32-28(37)27-26-25-23(13-14-31-29(25)39-27)35(30(38)33-26)22-12-6-10-20(17-22)16-19-8-4-3-5-9-19/h2-6,8-10,12,17,21,23,25,29,31H,1,7,11,13-16,18H2,(H,32,37)(H,33,38)/t21-,23?,25?,29?/m1/s1
InChIKey	XDLGCLNXNCDXMV-XGIVMCBUSA-N
XLogP	3.36
TPSA	93.78 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	3.36
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-benzylphenyl)-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-benzylphenyl)-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 155922879) is 7-(3-benzylphenyl)-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-benzylphenyl)-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-benzylphenyl)-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(Cc5ccccc5)c4)C4CCNC(S2)C34)C1.

What is the InChIKey of 7-(3-benzylphenyl)-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 XDLGCLNXNCDXMV-XGIVMCBUSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-2-24(36)34-15-7-11-21(18-34)32-28(37)27-26-25-23(13-14-31-29(25)39-27)35(30(38)33-26)22-12-6-10-20(17-22)16-19-8-4-3-5-9-19/h2-6,8-10,12,17,21,23,25,29,31H,1,7,11,13-16,18H2,(H,32,37)(H,33,38)/t21-,23?,25?,29?/m1/s1.

What are the key properties of 7-(3-benzylphenyl)-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-benzylphenyl)-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 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-benzylphenyl)-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 155922879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).