ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate

C58H47N7O8 — CID 102358328

IUPACethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate
SMILESCCOC(=O)C12[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)N1[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C58H47N7O8/c1-4-73-57(70)58-47-45(53(66)63(55(47)68)39-25-29-41(71-2)30-26-39)51(43-33-61(37-21-13-7-14-22-37)59-49(43)35-17-9-5-10-18-35)65(58)52(46-48(58)56(69)64(54(46)67)40-27-31-42(72-3)32-28-40)44-34-62(38-23-15-8-16-24-38)60-50(44)36-19-11-6-12-20-36/h5-34,45-48,51-52H,4H2,1-3H3/t45-,46-,47-,48-,51-,52-/m1/s1
InChIKeyRLHJDRAJUAOBJH-TXTVLBSWSA-N
MW970.06 g/mol
LogP8.43
Rot. Bonds12

About ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate

ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate (PubChem CID 102358328) has the molecular formula C58H47N7O8 and a molecular weight of 970.06 g/mol. Its IUPAC name is ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate
PubChem CID102358328
Molecular FormulaC58H47N7O8
Molecular Weight970.06 g/mol
Exact Mass969.35
IUPAC Nameethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate
SMILESCCOC(=O)C12[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)N1[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C58H47N7O8/c1-4-73-57(70)58-47-45(53(66)63(55(47)68)39-25-29-41(71-2)30-26-39)51(43-33-61(37-21-13-7-14-22-37)59-49(43)35-17-9-5-10-18-35)65(58)52(46-48(58)56(69)64(54(46)67)40-27-31-42(72-3)32-28-40)44-34-62(38-23-15-8-16-24-38)60-50(44)36-19-11-6-12-20-36/h5-34,45-48,51-52H,4H2,1-3H3/t45-,46-,47-,48-,51-,52-/m1/s1
InChIKeyRLHJDRAJUAOBJH-TXTVLBSWSA-N
XLogP8.43
TPSA158.40 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.06
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate with MolForge

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Related Compounds

ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(3-methyl-1-phenylpyrazol-4-yl)-3,5,11,13-tetraoxo-4,12-diphenyl-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate
CID 102358326
ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537992
ethyl (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1284292
ethyl 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4044060
ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate
CID 71560506
diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
CID 2360920
ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 15202325
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
(2R)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2R)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 97354163
ethyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217520
ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 2377231
methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139061607

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate?
The IUPAC name of ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate (CID 102358328) is ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate.
What is the SMILES notation for ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate?
The canonical SMILES for ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate is CCOC(=O)C12[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)N1[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate?
The InChIKey is RLHJDRAJUAOBJH-TXTVLBSWSA-N. The full InChI is InChI=1S/C58H47N7O8/c1-4-73-57(70)58-47-45(53(66)63(55(47)68)39-25-29-41(71-2)30-26-39)51(43-33-61(37-21-13-7-14-22-37)59-49(43)35-17-9-5-10-18-35)65(58)52(46-48(58)56(69)64(54(46)67)40-27-31-42(72-3)32-28-40)44-34-62(38-23-15-8-16-24-38)60-50(44)36-19-11-6-12-20-36/h5-34,45-48,51-52H,4H2,1-3H3/t45-,46-,47-,48-,51-,52-/m1/s1.
What are the key properties of ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate?
ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate has a molecular weight of 970.06 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(1,3-diphenylpyrazol-4-yl)-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxo-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate is sourced from PubChem (CID 102358328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).