tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate

C32H43N7O3Si — CID 71254231

IUPACtert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(-c2nn(COCC[Si](C)(C)C)c3cnc(-c4cccnc4)cc23)nc1N1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H43N7O3Si/c1-22-10-11-26(36-30(22)38-14-12-24(20-38)35-31(40)42-32(2,3)4)29-25-17-27(23-9-8-13-33-18-23)34-19-28(25)39(37-29)21-41-15-16-43(5,6)7/h8-11,13,17-19,24H,12,14-16,20-21H2,1-7H3,(H,35,40)/t24-/m1/s1
InChIKeyCKLCVQKDLGEQOA-XMMPIXPASA-N
MW601.83 g/mol
LogP6.28
Rot. Bonds9

About tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 71254231) has the molecular formula C32H43N7O3Si and a molecular weight of 601.83 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID71254231
Molecular FormulaC32H43N7O3Si
Molecular Weight601.83 g/mol
Exact Mass601.32
IUPAC Nametert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(-c2nn(COCC[Si](C)(C)C)c3cnc(-c4cccnc4)cc23)nc1N1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H43N7O3Si/c1-22-10-11-26(36-30(22)38-14-12-24(20-38)35-31(40)42-32(2,3)4)29-25-17-27(23-9-8-13-33-18-23)34-19-28(25)39(37-29)21-41-15-16-43(5,6)7/h8-11,13,17-19,24H,12,14-16,20-21H2,1-7H3,(H,35,40)/t24-/m1/s1
InChIKeyCKLCVQKDLGEQOA-XMMPIXPASA-N
XLogP6.28
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.83
LogP ≤ 56.28
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-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate (CID 71254231) is tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate is Cc1ccc(-c2nn(COCC[Si](C)(C)C)c3cnc(-c4cccnc4)cc23)nc1N1CC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is CKLCVQKDLGEQOA-XMMPIXPASA-N. The full InChI is InChI=1S/C32H43N7O3Si/c1-22-10-11-26(36-30(22)38-14-12-24(20-38)35-31(40)42-32(2,3)4)29-25-17-27(23-9-8-13-33-18-23)34-19-28(25)39(37-29)21-41-15-16-43(5,6)7/h8-11,13,17-19,24H,12,14-16,20-21H2,1-7H3,(H,35,40)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 601.83 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-methyl-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71254231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).