(1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione

C44H64N6O10Si4 — CID 11803973

IUPAC(1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESCOC1(C2(OC)C[C@@H]3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](C2)n2c(=O)n(-c4ccccc4)c(=O)n23)C[C@@H]2C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](C1)n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C44H64N6O10Si4/c1-55-43(25-31-35(57-61(3,4)5)36(58-62(6,7)8)32(26-43)48-40(52)45(39(51)47(31)48)29-21-17-15-18-22-29)44(56-2)27-33-37(59-63(9,10)11)38(60-64(12,13)14)34(28-44)50-42(54)46(41(53)49(33)50)30-23-19-16-20-24-30/h15-24,31-34H,25-28H2,1-14H3/t31-,32+,33-,34+,43?,44?
InChIKeyKUNCRPJCBCZUFR-RWRQNORLSA-N
MW949.37 g/mol
LogP6.99
Rot. Bonds13

About (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione

(1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (PubChem CID 11803973) has the molecular formula C44H64N6O10Si4 and a molecular weight of 949.37 g/mol. Its IUPAC name is (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
PubChem CID11803973
Molecular FormulaC44H64N6O10Si4
Molecular Weight949.37 g/mol
Exact Mass948.38
IUPAC Name(1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESCOC1(C2(OC)C[C@@H]3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](C2)n2c(=O)n(-c4ccccc4)c(=O)n23)C[C@@H]2C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](C1)n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C44H64N6O10Si4/c1-55-43(25-31-35(57-61(3,4)5)36(58-62(6,7)8)32(26-43)48-40(52)45(39(51)47(31)48)29-21-17-15-18-22-29)44(56-2)27-33-37(59-63(9,10)11)38(60-64(12,13)14)34(28-44)50-42(54)46(41(53)49(33)50)30-23-19-16-20-24-30/h15-24,31-34H,25-28H2,1-14H3/t31-,32+,33-,34+,43?,44?
InChIKeyKUNCRPJCBCZUFR-RWRQNORLSA-N
XLogP6.99
TPSA153.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.37
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
2-phenyl-8-(3,4,5-trimethoxyphenyl)-6-trimethylsilyloxy-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 11059948
(1R,2R,4S,6R,8S,11R,12S,13R)-5,5-dibromo-16-phenyl-14,16,18-triazaoctacyclo[9.7.0.02,8.02,9.04,6.08,13.010,12.014,18]octadecane-15,17-dione
CID 98555810
(1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione
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(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
(1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98557311
5-amino-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 79006248
(1S,2S,8S,10R,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557315
(1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 98163496
(1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
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1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
8,11,11-trimethyl-4-phenyl-9-trimethylsilyl-2,4,6-triazatetracyclo[5.5.0.02,6.08,12]dodec-9-ene-3,5-dione
CID 552143

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (CID 11803973) is (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is COC1(C2(OC)C[C@@H]3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](C2)n2c(=O)n(-c4ccccc4)c(=O)n23)C[C@@H]2C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](C1)n1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The InChIKey is KUNCRPJCBCZUFR-RWRQNORLSA-N. The full InChI is InChI=1S/C44H64N6O10Si4/c1-55-43(25-31-35(57-61(3,4)5)36(58-62(6,7)8)32(26-43)48-40(52)45(39(51)47(31)48)29-21-17-15-18-22-29)44(56-2)27-33-37(59-63(9,10)11)38(60-64(12,13)14)34(28-44)50-42(54)46(41(53)49(33)50)30-23-19-16-20-24-30/h15-24,31-34H,25-28H2,1-14H3/t31-,32+,33-,34+,43?,44?.
What are the key properties of (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
(1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione has a molecular weight of 949.37 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is sourced from PubChem (CID 11803973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).