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

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

6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922845) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name	6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID	155922845
Molecular Formula	C29H31N5O4S
Molecular Weight	545.67 g/mol
Exact Mass	545.21
IUPAC Name	6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILES	C=CC(=O)N1CCC(CNC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C4CCNC(S2)C34)C1
InChI	InChI=1S/C29H31N5O4S/c1-2-23(35)33-15-13-18(17-33)16-31-27(36)26-25-24-22(12-14-30-28(24)39-26)34(29(37)32-25)19-8-10-21(11-9-19)38-20-6-4-3-5-7-20/h2-11,18,22,24,28,30H,1,12-17H2,(H,31,36)(H,32,37)
InChIKey	QOSCCDJSELJAME-UHFFFAOYSA-N
XLogP	3.42
TPSA	103.01 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922845) is 6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-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-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CCC(CNC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C4CCNC(S2)C34)C1.

What is the InChIKey of 6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is QOSCCDJSELJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-2-23(35)33-15-13-18(17-33)16-31-27(36)26-25-24-22(12-14-30-28(24)39-26)34(29(37)32-25)19-8-10-21(11-9-19)38-20-6-4-3-5-7-20/h2-11,18,22,24,28,30H,1,12-17H2,(H,31,36)(H,32,37).

What are the key properties of 6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).