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

C30H35N5O4S — CID 155921600

IUPAC7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCCC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C30H35N5O4S/c1-3-24(36)34-15-7-8-19(17-34)32-28(37)27-26-25-23(13-14-31-29(25)40-27)35(30(38)33-26)22-12-11-21(16-18(22)2)39-20-9-5-4-6-10-20/h4-6,9-12,16,19,23,25,29,31H,3,7-8,13-15,17H2,1-2H3,(H,32,37)(H,33,38)/t19-,23?,25?,29?/m1/s1
InChIKeyIMEFDMVOJMDBCR-WPNUWBHDSA-N
MW561.71 g/mol
LogP4.10
Rot. Bonds6

About 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-propanoylpiperidin-3-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-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921600) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-propanoylpiperidin-3-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-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155921600
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC Name7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCCC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C30H35N5O4S/c1-3-24(36)34-15-7-8-19(17-34)32-28(37)27-26-25-23(13-14-31-29(25)40-27)35(30(38)33-26)22-12-11-21(16-18(22)2)39-20-9-5-4-6-10-20/h4-6,9-12,16,19,23,25,29,31H,3,7-8,13-15,17H2,1-2H3,(H,32,37)(H,33,38)/t19-,23?,25?,29?/m1/s1
InChIKeyIMEFDMVOJMDBCR-WPNUWBHDSA-N
XLogP4.10
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-propanoylpiperidin-3-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-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921600) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-propanoylpiperidin-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-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-propanoylpiperidin-3-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-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is CCC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1.
What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is IMEFDMVOJMDBCR-WPNUWBHDSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-3-24(36)34-15-7-8-19(17-34)32-28(37)27-26-25-23(13-14-31-29(25)40-27)35(30(38)33-26)22-12-11-21(16-18(22)2)39-20-9-5-4-6-10-20/h4-6,9-12,16,19,23,25,29,31H,3,7-8,13-15,17H2,1-2H3,(H,32,37)(H,33,38)/t19-,23?,25?,29?/m1/s1.
What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-propanoylpiperidin-3-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-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 561.71 g/mol, XLogP of 4.10, 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-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).