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7-(3-benzylphenyl)-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

C30H33N5O3S — CID 155922879

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

IUPAC7-(3-benzylphenyl)-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(c4cccc(Cc5ccccc5)c4)C4CCNC(S2)C34)C1
InChIInChI=1S/C30H33N5O3S/c1-2-24(36)34-15-7-11-21(18-34)32-28(37)27-26-25-23(13-14-31-29(25)39-27)35(30(38)33-26)22-12-6-10-20(17-22)16-19-8-4-3-5-9-19/h2-6,8-10,12,17,21,23,25,29,31H,1,7,11,13-16,18H2,(H,32,37)(H,33,38)/t21-,23?,25?,29?/m1/s1
InChIKeyXDLGCLNXNCDXMV-XGIVMCBUSA-N
MW543.69 g/mol
LogP3.36
Rot. Bonds6

About 7-(3-benzylphenyl)-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-(3-benzylphenyl)-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 155922879) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 7-(3-benzylphenyl)-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-(3-benzylphenyl)-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 CID155922879
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name7-(3-benzylphenyl)-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(c4cccc(Cc5ccccc5)c4)C4CCNC(S2)C34)C1
InChIInChI=1S/C30H33N5O3S/c1-2-24(36)34-15-7-11-21(18-34)32-28(37)27-26-25-23(13-14-31-29(25)39-27)35(30(38)33-26)22-12-6-10-20(17-22)16-19-8-4-3-5-9-19/h2-6,8-10,12,17,21,23,25,29,31H,1,7,11,13-16,18H2,(H,32,37)(H,33,38)/t21-,23?,25?,29?/m1/s1
InChIKeyXDLGCLNXNCDXMV-XGIVMCBUSA-N
XLogP3.36
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(3-benzylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of 7-(3-benzylphenyl)-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-(3-benzylphenyl)-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 155922879) is 7-(3-benzylphenyl)-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-(3-benzylphenyl)-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-(3-benzylphenyl)-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(c4cccc(Cc5ccccc5)c4)C4CCNC(S2)C34)C1.
What is the InChIKey of 7-(3-benzylphenyl)-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 XDLGCLNXNCDXMV-XGIVMCBUSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-2-24(36)34-15-7-11-21(18-34)32-28(37)27-26-25-23(13-14-31-29(25)39-27)35(30(38)33-26)22-12-6-10-20(17-22)16-19-8-4-3-5-9-19/h2-6,8-10,12,17,21,23,25,29,31H,1,7,11,13-16,18H2,(H,32,37)(H,33,38)/t21-,23?,25?,29?/m1/s1.
What are the key properties of 7-(3-benzylphenyl)-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-(3-benzylphenyl)-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 543.69 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-benzylphenyl)-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 155922879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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