6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

About 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600742) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name	6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID	156600742
Molecular Formula	C29H32N6O3S
Molecular Weight	544.68 g/mol
Exact Mass	544.23
IUPAC Name	6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILES	C=CC(=O)N[C@H]1CCC[C@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1
InChI	InChI=1S/C29H32N6O3S/c1-2-23(36)32-18-9-6-10-19(15-18)33-27(37)26-25-24-22(12-14-31-28(24)39-26)35(29(38)34-25)20-11-13-30-21(16-20)17-7-4-3-5-8-17/h2-5,7-8,11,13,16,18-19,22,24,28,31H,1,6,9-10,12,14-15H2,(H,32,36)(H,33,37)(H,34,38)/t18-,19-,22?,24?,28?/m0/s1
InChIKey	TWLKMVBMMPCLGU-VZWGOOQPSA-N
XLogP	3.27
TPSA	115.46 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
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-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600742) is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-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-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N[C@H]1CCC[C@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1.

What is the InChIKey of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is TWLKMVBMMPCLGU-VZWGOOQPSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-2-23(36)32-18-9-6-10-19(15-18)33-27(37)26-25-24-22(12-14-31-28(24)39-26)35(29(38)34-25)20-11-13-30-21(16-20)17-7-4-3-5-8-17/h2-5,7-8,11,13,16,18-19,22,24,28,31H,1,6,9-10,12,14-15H2,(H,32,36)(H,33,37)(H,34,38)/t18-,19-,22?,24?,28?/m0/s1.

What are the key properties of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-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 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).