2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide

C35H29N3O7S2 — CID 19249054

IUPAC2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OC)c(OC)c4)c4sc(=O)n(CC(=O)Nc5cccc6ccccc56)c4S[C@H]3C2=O)cc1
InChIInChI=1S/C35H29N3O7S2/c1-43-22-14-12-21(13-15-22)38-32(40)29-28(20-11-16-25(44-2)26(17-20)45-3)31-34(46-30(29)33(38)41)37(35(42)47-31)18-27(39)36-24-10-6-8-19-7-4-5-9-23(19)24/h4-17,28-30H,18H2,1-3H3,(H,36,39)/t28-,29-,30+/m0/s1
InChIKeyOPMOZWWQRIULLP-OIFRRMEBSA-N
MW667.77 g/mol
LogP5.52
Rot. Bonds8

About 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide

2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide (PubChem CID 19249054) has the molecular formula C35H29N3O7S2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
PubChem CID19249054
Molecular FormulaC35H29N3O7S2
Molecular Weight667.77 g/mol
Exact Mass667.14
IUPAC Name2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OC)c(OC)c4)c4sc(=O)n(CC(=O)Nc5cccc6ccccc56)c4S[C@H]3C2=O)cc1
InChIInChI=1S/C35H29N3O7S2/c1-43-22-14-12-21(13-15-22)38-32(40)29-28(20-11-16-25(44-2)26(17-20)45-3)31-34(46-30(29)33(38)41)37(35(42)47-31)18-27(39)36-24-10-6-8-19-7-4-5-9-23(19)24/h4-17,28-30H,18H2,1-3H3,(H,36,39)/t28-,29-,30+/m0/s1
InChIKeyOPMOZWWQRIULLP-OIFRRMEBSA-N
XLogP5.52
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide with MolForge

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Related Compounds

2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
CID 19249055
2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
CID 43848102
2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16635705
2-[(8R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 43845753
2-[8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16558087
2-[(8S)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 16634775
ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43846221
2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 19248484
N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249323
2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
CID 16636201
2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide
CID 18859465
N-(4-methoxyphenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248963

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide (CID 19249054) is 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide is COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OC)c(OC)c4)c4sc(=O)n(CC(=O)Nc5cccc6ccccc56)c4S[C@H]3C2=O)cc1.
What is the InChIKey of 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?
The InChIKey is OPMOZWWQRIULLP-OIFRRMEBSA-N. The full InChI is InChI=1S/C35H29N3O7S2/c1-43-22-14-12-21(13-15-22)38-32(40)29-28(20-11-16-25(44-2)26(17-20)45-3)31-34(46-30(29)33(38)41)37(35(42)47-31)18-27(39)36-24-10-6-8-19-7-4-5-9-23(19)24/h4-17,28-30H,18H2,1-3H3,(H,36,39)/t28-,29-,30+/m0/s1.
What are the key properties of 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?
2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 667.77 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 19249054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).