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

C46H39N7O6 — CID 102358326

IUPACethyl (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
SMILESCCOC(=O)C12[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H](c3cn(-c4ccccc4)nc3C)N1[C@H](c1cn(-c3ccccc3)nc1C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C46H39N7O6/c1-4-59-45(58)46-37-35(41(54)51(43(37)56)31-21-13-7-14-22-31)39(33-25-49(47-27(33)2)29-17-9-5-10-18-29)53(46)40(34-26-50(48-28(34)3)30-19-11-6-12-20-30)36-38(46)44(57)52(42(36)55)32-23-15-8-16-24-32/h5-26,35-40H,4H2,1-3H3/t35-,36-,37-,38-,39-,40-/m1/s1
InChIKeyIPZBUBJIUWIULD-ZNAXKYJTSA-N
MW785.86 g/mol
LogP5.70
Rot. Bonds8

About 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

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 (PubChem CID 102358326) has the molecular formula C46H39N7O6 and a molecular weight of 785.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID102358326
Molecular FormulaC46H39N7O6
Molecular Weight785.86 g/mol
Exact Mass785.30
IUPAC Nameethyl (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
SMILESCCOC(=O)C12[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H](c3cn(-c4ccccc4)nc3C)N1[C@H](c1cn(-c3ccccc3)nc1C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C46H39N7O6/c1-4-59-45(58)46-37-35(41(54)51(43(37)56)31-21-13-7-14-22-31)39(33-25-49(47-27(33)2)29-17-9-5-10-18-29)53(46)40(34-26-50(48-28(34)3)30-19-11-6-12-20-30)36-38(46)44(57)52(42(36)55)32-23-15-8-16-24-32/h5-26,35-40H,4H2,1-3H3/t35-,36-,37-,38-,39-,40-/m1/s1
InChIKeyIPZBUBJIUWIULD-ZNAXKYJTSA-N
XLogP5.70
TPSA139.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.86
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 134925582
methyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 155813077
ethyl (1S,3R,3aS,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321175
diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71518932
diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40624021
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047
ethyl 3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217510
ethyl (1S,3R,3aR,6aS)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765857

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C12[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H](c3cn(-c4ccccc4)nc3C)N1[C@H](c1cn(-c3ccccc3)nc1C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is IPZBUBJIUWIULD-ZNAXKYJTSA-N. The full InChI is InChI=1S/C46H39N7O6/c1-4-59-45(58)46-37-35(41(54)51(43(37)56)31-21-13-7-14-22-31)39(33-25-49(47-27(33)2)29-17-9-5-10-18-29)53(46)40(34-26-50(48-28(34)3)30-19-11-6-12-20-30)36-38(46)44(57)52(42(36)55)32-23-15-8-16-24-32/h5-26,35-40H,4H2,1-3H3/t35-,36-,37-,38-,39-,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 785.86 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102358326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).