3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C56H60Cl2N12O4Si — CID 157432399

IUPAC3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESCC(C)(C)[Si](OCCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)cnc21)(c1ccccc1)c1ccccc1.O=c1n(Cc2nc3cc(Cl)cnc3n2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C36H39ClN6O2Si.C20H21ClN6O2/c1-36(2,3)46(28-12-6-4-7-13-28,29-14-8-5-9-15-29)45-21-11-10-20-41-33(40-30-22-26(37)23-39-34(30)41)25-42-32-24-38-19-18-31(32)43(35(42)44)27-16-17-27;21-13-9-15-19(23-10-13)25(7-1-2-8-28)18(24-15)12-26-17-11-22-6-5-16(17)27(20(26)29)14-3-4-14/h4-9,12-15,18-19,22-24,27H,10-11,16-17,20-21,25H2,1-3H3;5-6,9-11,14,28H,1-4,7-8,12H2
InChIKeyBQRSQLMOWMRELJ-UHFFFAOYSA-N
MW1064.17 g/mol
LogP9.09
Rot. Bonds18

About 3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 157432399) has the molecular formula C56H60Cl2N12O4Si and a molecular weight of 1064.17 g/mol. Its IUPAC name is 3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID157432399
Molecular FormulaC56H60Cl2N12O4Si
Molecular Weight1064.17 g/mol
Exact Mass1062.40
IUPAC Name3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESCC(C)(C)[Si](OCCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)cnc21)(c1ccccc1)c1ccccc1.O=c1n(Cc2nc3cc(Cl)cnc3n2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C36H39ClN6O2Si.C20H21ClN6O2/c1-36(2,3)46(28-12-6-4-7-13-28,29-14-8-5-9-15-29)45-21-11-10-20-41-33(40-30-22-26(37)23-39-34(30)41)25-42-32-24-38-19-18-31(32)43(35(42)44)27-16-17-27;21-13-9-15-19(23-10-13)25(7-1-2-8-28)18(24-15)12-26-17-11-22-6-5-16(17)27(20(26)29)14-3-4-14/h4-9,12-15,18-19,22-24,27H,10-11,16-17,20-21,25H2,1-3H3;5-6,9-11,14,28H,1-4,7-8,12H2
InChIKeyBQRSQLMOWMRELJ-UHFFFAOYSA-N
XLogP9.09
TPSA170.52 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.17
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 157432399) is 3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is CC(C)(C)[Si](OCCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)cnc21)(c1ccccc1)c1ccccc1.O=c1n(Cc2nc3cc(Cl)cnc3n2CCCCO)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is BQRSQLMOWMRELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN6O2Si.C20H21ClN6O2/c1-36(2,3)46(28-12-6-4-7-13-28,29-14-8-5-9-15-29)45-21-11-10-20-41-33(40-30-22-26(37)23-39-34(30)41)25-42-32-24-38-19-18-31(32)43(35(42)44)27-16-17-27;21-13-9-15-19(23-10-13)25(7-1-2-8-28)18(24-15)12-26-17-11-22-6-5-16(17)27(20(26)29)14-3-4-14/h4-9,12-15,18-19,22-24,27H,10-11,16-17,20-21,25H2,1-3H3;5-6,9-11,14,28H,1-4,7-8,12H2.
What are the key properties of 3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 1064.17 g/mol, XLogP of 9.09, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-6-chloroimidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 157432399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).