tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate

C34H47N7O3Si — CID 71253627

IUPACtert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCCc1ccc(-c2nn(COCC[Si](C)(C)C)c3cnc(-c4cccnc4)cc23)nc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C34H47N7O3Si/c1-8-24-13-14-28(38-32(24)40-16-10-12-26(22-40)37-33(42)44-34(2,3)4)31-27-19-29(25-11-9-15-35-20-25)36-21-30(27)41(39-31)23-43-17-18-45(5,6)7/h9,11,13-15,19-21,26H,8,10,12,16-18,22-23H2,1-7H3,(H,37,42)/t26-/m0/s1
InChIKeyZCDYDAVDKZQQDN-SANMLTNESA-N
MW629.88 g/mol
LogP6.92
Rot. Bonds10

About tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 71253627) has the molecular formula C34H47N7O3Si and a molecular weight of 629.88 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID71253627
Molecular FormulaC34H47N7O3Si
Molecular Weight629.88 g/mol
Exact Mass629.35
IUPAC Nametert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCCc1ccc(-c2nn(COCC[Si](C)(C)C)c3cnc(-c4cccnc4)cc23)nc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C34H47N7O3Si/c1-8-24-13-14-28(38-32(24)40-16-10-12-26(22-40)37-33(42)44-34(2,3)4)31-27-19-29(25-11-9-15-35-20-25)36-21-30(27)41(39-31)23-43-17-18-45(5,6)7/h9,11,13-15,19-21,26H,8,10,12,16-18,22-23H2,1-7H3,(H,37,42)/t26-/m0/s1
InChIKeyZCDYDAVDKZQQDN-SANMLTNESA-N
XLogP6.92
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 56.92
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 tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate (CID 71253627) is tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate is CCc1ccc(-c2nn(COCC[Si](C)(C)C)c3cnc(-c4cccnc4)cc23)nc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is ZCDYDAVDKZQQDN-SANMLTNESA-N. The full InChI is InChI=1S/C34H47N7O3Si/c1-8-24-13-14-28(38-32(24)40-16-10-12-26(22-40)37-33(42)44-34(2,3)4)31-27-19-29(25-11-9-15-35-20-25)36-21-30(27)41(39-31)23-43-17-18-45(5,6)7/h9,11,13-15,19-21,26H,8,10,12,16-18,22-23H2,1-7H3,(H,37,42)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 629.88 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-ethyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 71253627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).