3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol

C30H46N6O3Si — CID 165179648

IUPAC3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol
SMILESCN1CCC(CN2Cc3nc(-c4nn(C5CCCCO5)c5ccc(O)cc45)n(COCC[Si](C)(C)C)c3C2)CC1
InChIInChI=1S/C30H46N6O3Si/c1-33-12-10-22(11-13-33)18-34-19-25-27(20-34)35(21-38-15-16-40(2,3)4)30(31-25)29-24-17-23(37)8-9-26(24)36(32-29)28-7-5-6-14-39-28/h8-9,17,22,28,37H,5-7,10-16,18-21H2,1-4H3
InChIKeyFAGBLJFVKHWPBN-UHFFFAOYSA-N
MW566.82 g/mol
LogP5.27
Rot. Bonds9

About 3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol

3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol (PubChem CID 165179648) has the molecular formula C30H46N6O3Si and a molecular weight of 566.82 g/mol. Its IUPAC name is 3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol.

Molecular Properties

Compound Name3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol
PubChem CID165179648
Molecular FormulaC30H46N6O3Si
Molecular Weight566.82 g/mol
Exact Mass566.34
IUPAC Name3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol
SMILESCN1CCC(CN2Cc3nc(-c4nn(C5CCCCO5)c5ccc(O)cc45)n(COCC[Si](C)(C)C)c3C2)CC1
InChIInChI=1S/C30H46N6O3Si/c1-33-12-10-22(11-13-33)18-34-19-25-27(20-34)35(21-38-15-16-40(2,3)4)30(31-25)29-24-17-23(37)8-9-26(24)36(32-29)28-7-5-6-14-39-28/h8-9,17,22,28,37H,5-7,10-16,18-21H2,1-4H3
InChIKeyFAGBLJFVKHWPBN-UHFFFAOYSA-N
XLogP5.27
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol?
The IUPAC name of 3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol (CID 165179648) is 3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol.
What is the SMILES notation for 3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol?
The canonical SMILES for 3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol is CN1CCC(CN2Cc3nc(-c4nn(C5CCCCO5)c5ccc(O)cc45)n(COCC[Si](C)(C)C)c3C2)CC1.
What is the InChIKey of 3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol?
The InChIKey is FAGBLJFVKHWPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O3Si/c1-33-12-10-22(11-13-33)18-34-19-25-27(20-34)35(21-38-15-16-40(2,3)4)30(31-25)29-24-17-23(37)8-9-26(24)36(32-29)28-7-5-6-14-39-28/h8-9,17,22,28,37H,5-7,10-16,18-21H2,1-4H3.
What are the key properties of 3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol?
3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol has a molecular weight of 566.82 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-methylpiperidin-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(oxan-2-yl)indazol-5-ol is sourced from PubChem (CID 165179648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).