tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

C33H44ClN7O5Si — CID 153396995

IUPACtert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCOc1cnc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5[C@H]6CC[C@@H]5[C@H](NC(=O)OC(C)(C)C)C6)n(C)c(=O)c34)c(Cl)c2n1
InChIInChI=1S/C33H44ClN7O5Si/c1-33(2,3)46-32(43)36-23-15-19-9-12-24(23)41(19)31-38-29-26(30(42)39(31)4)21(17-40(29)18-45-13-14-47(6,7)8)20-10-11-22-28(27(20)34)37-25(44-5)16-35-22/h10-11,16-17,19,23-24H,9,12-15,18H2,1-8H3,(H,36,43)/t19-,23+,24+/m0/s1
InChIKeyIKZHEJFVVBXVEM-WUMKDDEVSA-N
MW682.30 g/mol
LogP5.95
Rot. Bonds9

About tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 153396995) has the molecular formula C33H44ClN7O5Si and a molecular weight of 682.30 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID153396995
Molecular FormulaC33H44ClN7O5Si
Molecular Weight682.30 g/mol
Exact Mass681.29
IUPAC Nametert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCOc1cnc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5[C@H]6CC[C@@H]5[C@H](NC(=O)OC(C)(C)C)C6)n(C)c(=O)c34)c(Cl)c2n1
InChIInChI=1S/C33H44ClN7O5Si/c1-33(2,3)46-32(43)36-23-15-19-9-12-24(23)41(19)31-38-29-26(30(42)39(31)4)21(17-40(29)18-45-13-14-47(6,7)8)20-10-11-22-28(27(20)34)37-25(44-5)16-35-22/h10-11,16-17,19,23-24H,9,12-15,18H2,1-8H3,(H,36,43)/t19-,23+,24+/m0/s1
InChIKeyIKZHEJFVVBXVEM-WUMKDDEVSA-N
XLogP5.95
TPSA125.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.30
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (CID 153396995) is tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is COc1cnc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5[C@H]6CC[C@@H]5[C@H](NC(=O)OC(C)(C)C)C6)n(C)c(=O)c34)c(Cl)c2n1.
What is the InChIKey of tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is IKZHEJFVVBXVEM-WUMKDDEVSA-N. The full InChI is InChI=1S/C33H44ClN7O5Si/c1-33(2,3)46-32(43)36-23-15-19-9-12-24(23)41(19)31-38-29-26(30(42)39(31)4)21(17-40(29)18-45-13-14-47(6,7)8)20-10-11-22-28(27(20)34)37-25(44-5)16-35-22/h10-11,16-17,19,23-24H,9,12-15,18H2,1-8H3,(H,36,43)/t19-,23+,24+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 682.30 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 153396995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).