[3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

C35H48N6O4Si — CID 59836145

IUPAC[3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCOc1cccc(OC)c1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12
InChIInChI=1S/C35H48N6O4Si/c1-38(2)14-15-39-16-18-40(19-17-39)35(42)27-11-8-10-26(22-27)28-23-29-33(32-30(43-3)12-9-13-31(32)44-4)37-41(34(29)36-24-28)25-45-20-21-46(5,6)7/h8-13,22-24H,14-21,25H2,1-7H3
InChIKeyDTCIIPSPMMHFNA-UHFFFAOYSA-N
MW644.89 g/mol
LogP5.41
Rot. Bonds13

About [3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

[3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 59836145) has the molecular formula C35H48N6O4Si and a molecular weight of 644.89 g/mol. Its IUPAC name is [3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID59836145
Molecular FormulaC35H48N6O4Si
Molecular Weight644.89 g/mol
Exact Mass644.35
IUPAC Name[3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCOc1cccc(OC)c1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12
InChIInChI=1S/C35H48N6O4Si/c1-38(2)14-15-39-16-18-40(19-17-39)35(42)27-11-8-10-26(22-27)28-23-29-33(32-30(43-3)12-9-13-31(32)44-4)37-41(34(29)36-24-28)25-45-20-21-46(5,6)7/h8-13,22-24H,14-21,25H2,1-7H3
InChIKeyDTCIIPSPMMHFNA-UHFFFAOYSA-N
XLogP5.41
TPSA85.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 55.41
H-Bond Donors ≤ 50
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-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 59836145) is [3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is COc1cccc(OC)c1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12.
What is the InChIKey of [3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is DTCIIPSPMMHFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O4Si/c1-38(2)14-15-39-16-18-40(19-17-39)35(42)27-11-8-10-26(22-27)28-23-29-33(32-30(43-3)12-9-13-31(32)44-4)37-41(34(29)36-24-28)25-45-20-21-46(5,6)7/h8-13,22-24H,14-21,25H2,1-7H3.
What are the key properties of [3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
[3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 644.89 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59836145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).