7-(4-methoxy-2-methylphenyl)-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

C25H31N5O4S — CID 155921461

IUPAC7-(4-methoxy-2-methylphenyl)-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
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C25H31N5O4S/c1-4-19(31)29-11-5-6-15(13-29)27-23(32)22-21-20-18(9-10-26-24(20)35-22)30(25(33)28-21)17-8-7-16(34-3)12-14(17)2/h4,7-8,12,15,18,20,24,26H,1,5-6,9-11,13H2,2-3H3,(H,27,32)(H,28,33)/t15-,18?,20?,24?/m1/s1
InChIKeyVEOGLMIZUOHYCN-WTBVOWCJSA-N
MW497.62 g/mol
LogP2.09
Rot. Bonds5

About 7-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-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 155921461) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 7-(4-methoxy-2-methylphenyl)-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 Name7-(4-methoxy-2-methylphenyl)-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 CID155921461
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name7-(4-methoxy-2-methylphenyl)-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
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C25H31N5O4S/c1-4-19(31)29-11-5-6-15(13-29)27-23(32)22-21-20-18(9-10-26-24(20)35-22)30(25(33)28-21)17-8-7-16(34-3)12-14(17)2/h4,7-8,12,15,18,20,24,26H,1,5-6,9-11,13H2,2-3H3,(H,27,32)(H,28,33)/t15-,18?,20?,24?/m1/s1
InChIKeyVEOGLMIZUOHYCN-WTBVOWCJSA-N
XLogP2.09
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(4-methoxy-2-methylphenyl)-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 with MolForge

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Related Compounds

3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-{2-[4-(4-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-propionamide
CID 10117105
US10800792, Example 3
CID 155922483
US10800792, Example 4
CID 155922484
US10800792, Example 17
CID 155922493
US10800792, Example 20
CID 155922496
US10800792, Example 37
CID 155922504
US10800792, Example 45
CID 155922509
US10800792, Example 48
CID 155922512
US10800792, Example 52
CID 155922515
US10800792, Example 57
CID 155922518
US10800792, Example 59
CID 155922519
US10800792, Example 61
CID 155922521

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-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 155921461) is 7-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-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(c4ccc(OC)cc4C)C4CCNC(S2)C34)C1.
What is the InChIKey of 7-(4-methoxy-2-methylphenyl)-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 VEOGLMIZUOHYCN-WTBVOWCJSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-4-19(31)29-11-5-6-15(13-29)27-23(32)22-21-20-18(9-10-26-24(20)35-22)30(25(33)28-21)17-8-7-16(34-3)12-14(17)2/h4,7-8,12,15,18,20,24,26H,1,5-6,9-11,13H2,2-3H3,(H,27,32)(H,28,33)/t15-,18?,20?,24?/m1/s1.
What are the key properties of 7-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-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 497.62 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxy-2-methylphenyl)-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 155921461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).