tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate

C35H47N5O3Si — CID 166451371

IUPACtert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)C1CCN(c2ncc3c(C#C[Si](C)(C)C)cc(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C35H47N5O3Si/c1-35(2,3)43-34(42)39(22-16-26-12-8-7-9-13-26)28-17-20-38(21-18-28)33-36-25-30-27(19-23-44(4,5)6)24-31(41)40(32(30)37-33)29-14-10-11-15-29/h7-9,12-13,24-25,28-29H,10-11,14-18,20-22H2,1-6H3
InChIKeyJEIGAIIATWITHR-UHFFFAOYSA-N
MW613.88 g/mol
LogP6.58
Rot. Bonds6

About tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate

tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate (PubChem CID 166451371) has the molecular formula C35H47N5O3Si and a molecular weight of 613.88 g/mol. Its IUPAC name is tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate
PubChem CID166451371
Molecular FormulaC35H47N5O3Si
Molecular Weight613.88 g/mol
Exact Mass613.34
IUPAC Nametert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)C1CCN(c2ncc3c(C#C[Si](C)(C)C)cc(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C35H47N5O3Si/c1-35(2,3)43-34(42)39(22-16-26-12-8-7-9-13-26)28-17-20-38(21-18-28)33-36-25-30-27(19-23-44(4,5)6)24-31(41)40(32(30)37-33)29-14-10-11-15-29/h7-9,12-13,24-25,28-29H,10-11,14-18,20-22H2,1-6H3
InChIKeyJEIGAIIATWITHR-UHFFFAOYSA-N
XLogP6.58
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.88
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate?
The IUPAC name of tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate (CID 166451371) is tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate is CC(C)(C)OC(=O)N(CCc1ccccc1)C1CCN(c2ncc3c(C#C[Si](C)(C)C)cc(=O)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate?
The InChIKey is JEIGAIIATWITHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O3Si/c1-35(2,3)43-34(42)39(22-16-26-12-8-7-9-13-26)28-17-20-38(21-18-28)33-36-25-30-27(19-23-44(4,5)6)24-31(41)40(32(30)37-33)29-14-10-11-15-29/h7-9,12-13,24-25,28-29H,10-11,14-18,20-22H2,1-6H3.
What are the key properties of tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate?
tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate has a molecular weight of 613.88 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 166451371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).