2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one

C63H93N9O4Si2 — CID 171854553

IUPAC2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCC(C(=O)c1cnc(N2CCN(C)CC2)cn1)N1Cc2nc(-c3nn(COCC[Si](C)(C)C)c4cc(-c5ccc(Oc6ccccc6)cc5CC)ccc34)n(COCC[Si](C)(C)C)c2C1
InChIInChI=1S/C63H93N9O4Si2/c1-10-12-13-14-15-16-17-18-19-20-21-25-28-57(62(73)55-43-65-60(44-64-55)69-35-33-68(3)34-36-69)70-45-56-59(46-70)71(47-74-37-39-77(4,5)6)63(66-56)61-54-31-29-50(42-58(54)72(67-61)48-75-38-40-78(7,8)9)53-32-30-52(41-49(53)11-2)76-51-26-23-22-24-27-51/h22-24,26-27,29-32,41-44,57H,10-21,25,28,33-40,45-48H2,1-9H3
InChIKeyBGCCKMRXDWBUHN-UHFFFAOYSA-N
MW1096.67 g/mol
LogP14.75
Rot. Bonds32

About 2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one

2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one (PubChem CID 171854553) has the molecular formula C63H93N9O4Si2 and a molecular weight of 1096.67 g/mol. Its IUPAC name is 2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one.

Molecular Properties

Compound Name2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one
PubChem CID171854553
Molecular FormulaC63H93N9O4Si2
Molecular Weight1096.67 g/mol
Exact Mass1095.69
IUPAC Name2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCC(C(=O)c1cnc(N2CCN(C)CC2)cn1)N1Cc2nc(-c3nn(COCC[Si](C)(C)C)c4cc(-c5ccc(Oc6ccccc6)cc5CC)ccc34)n(COCC[Si](C)(C)C)c2C1
InChIInChI=1S/C63H93N9O4Si2/c1-10-12-13-14-15-16-17-18-19-20-21-25-28-57(62(73)55-43-65-60(44-64-55)69-35-33-68(3)34-36-69)70-45-56-59(46-70)71(47-74-37-39-77(4,5)6)63(66-56)61-54-31-29-50(42-58(54)72(67-61)48-75-38-40-78(7,8)9)53-32-30-52(41-49(53)11-2)76-51-26-23-22-24-27-51/h22-24,26-27,29-32,41-44,57H,10-21,25,28,33-40,45-48H2,1-9H3
InChIKeyBGCCKMRXDWBUHN-UHFFFAOYSA-N
XLogP14.75
TPSA115.90 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.67
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one?
The IUPAC name of 2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one (CID 171854553) is 2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one.
What is the SMILES notation for 2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one?
The canonical SMILES for 2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one is CCCCCCCCCCCCCCC(C(=O)c1cnc(N2CCN(C)CC2)cn1)N1Cc2nc(-c3nn(COCC[Si](C)(C)C)c4cc(-c5ccc(Oc6ccccc6)cc5CC)ccc34)n(COCC[Si](C)(C)C)c2C1.
What is the InChIKey of 2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one?
The InChIKey is BGCCKMRXDWBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H93N9O4Si2/c1-10-12-13-14-15-16-17-18-19-20-21-25-28-57(62(73)55-43-65-60(44-64-55)69-35-33-68(3)34-36-69)70-45-56-59(46-70)71(47-74-37-39-77(4,5)6)63(66-56)61-54-31-29-50(42-58(54)72(67-61)48-75-38-40-78(7,8)9)53-32-30-52(41-49(53)11-2)76-51-26-23-22-24-27-51/h22-24,26-27,29-32,41-44,57H,10-21,25,28,33-40,45-48H2,1-9H3.
What are the key properties of 2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one?
2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one has a molecular weight of 1096.67 g/mol, XLogP of 14.75, 32 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(2-ethyl-4-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]hexadecan-1-one is sourced from PubChem (CID 171854553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).