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

C30H33N5O4S — CID 155921654

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CCC(NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)CC1
InChIInChI=1S/C30H33N5O4S/c1-3-24(36)34-15-12-19(13-16-34)32-28(37)27-26-25-23(11-14-31-29(25)40-27)35(30(38)33-26)22-10-9-21(17-18(22)2)39-20-7-5-4-6-8-20/h3-10,17,19,23,25,29,31H,1,11-16H2,2H3,(H,32,37)(H,33,38)
InChIKeyOGJHDLPFSHKIHS-UHFFFAOYSA-N
MW559.69 g/mol
LogP3.87
Rot. Bonds6

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

7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921654) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155921654
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CCC(NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)CC1
InChIInChI=1S/C30H33N5O4S/c1-3-24(36)34-15-12-19(13-16-34)32-28(37)27-26-25-23(11-14-31-29(25)40-27)35(30(38)33-26)22-10-9-21(17-18(22)2)39-20-7-5-4-6-8-20/h3-10,17,19,23,25,29,31H,1,11-16H2,2H3,(H,32,37)(H,33,38)
InChIKeyOGJHDLPFSHKIHS-UHFFFAOYSA-N
XLogP3.87
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921654) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CCC(NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)CC1.
What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is OGJHDLPFSHKIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-3-24(36)34-15-12-19(13-16-34)32-28(37)27-26-25-23(11-14-31-29(25)40-27)35(30(38)33-26)22-10-9-21(17-18(22)2)39-20-7-5-4-6-8-20/h3-10,17,19,23,25,29,31H,1,11-16H2,2H3,(H,32,37)(H,33,38).
What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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