6-oxo-7-(4-propan-2-yloxyphenyl)-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 6-oxo-7-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-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 155922806) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is 6-oxo-7-(4-propan-2-yloxyphenyl)-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	6-oxo-7-(4-propan-2-yloxyphenyl)-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	155922806
Molecular Formula	C26H33N5O4S
Molecular Weight	511.65 g/mol
Exact Mass	511.23
IUPAC Name	6-oxo-7-(4-propan-2-yloxyphenyl)-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(c4ccc(OC(C)C)cc4)C4CCNC(S2)C34)C1
InChI	InChI=1S/C26H33N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h4,7-10,15-16,19,21,25,27H,1,5-6,11-14H2,2-3H3,(H,28,33)(H,29,34)/t16-,19?,21?,25?/m1/s1
InChIKey	YLMAGOKXVCQILQ-UALGTNEHSA-N
XLogP	2.56
TPSA	103.01 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	2.56
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-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-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 155922806) is 6-oxo-7-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-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(c4ccc(OC(C)C)cc4)C4CCNC(S2)C34)C1.

What is the InChIKey of 6-oxo-7-(4-propan-2-yloxyphenyl)-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 YLMAGOKXVCQILQ-UALGTNEHSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h4,7-10,15-16,19,21,25,27H,1,5-6,11-14H2,2-3H3,(H,28,33)(H,29,34)/t16-,19?,21?,25?/m1/s1.

What are the key properties of 6-oxo-7-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-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 511.65 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(4-propan-2-yloxyphenyl)-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 155922806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).