tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C46H66N8O7Si2 — CID 67294498

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(N5C(=O)CCN5C(=O)OCc5ccccc5)nc4)c3n1)C2
InChIInChI=1S/C46H66N8O7Si2/c1-46(2,3)61-45(57)52-36-16-17-37(52)26-35(25-36)39-27-41(50(31-58-21-23-62(4,5)6)32-59-22-24-63(7,8)9)53-43(49-39)38(29-48-53)34-15-18-40(47-28-34)54-42(55)19-20-51(54)44(56)60-30-33-13-11-10-12-14-33/h10-15,18,27-29,35-37H,16-17,19-26,30-32H2,1-9H3/t35?,36-,37+
InChIKeyQOFJGJYUKUIKNC-SCGMLGLWSA-N
MW899.25 g/mol
LogP9.16
Rot. Bonds16

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294498) has the molecular formula C46H66N8O7Si2 and a molecular weight of 899.25 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294498
Molecular FormulaC46H66N8O7Si2
Molecular Weight899.25 g/mol
Exact Mass898.46
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(N5C(=O)CCN5C(=O)OCc5ccccc5)nc4)c3n1)C2
InChIInChI=1S/C46H66N8O7Si2/c1-46(2,3)61-45(57)52-36-16-17-37(52)26-35(25-36)39-27-41(50(31-58-21-23-62(4,5)6)32-59-22-24-63(7,8)9)53-43(49-39)38(29-48-53)34-15-18-40(47-28-34)54-42(55)19-20-51(54)44(56)60-30-33-13-11-10-12-14-33/h10-15,18,27-29,35-37H,16-17,19-26,30-32H2,1-9H3/t35?,36-,37+
InChIKeyQOFJGJYUKUIKNC-SCGMLGLWSA-N
XLogP9.16
TPSA144.17 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.25
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294498) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(N5C(=O)CCN5C(=O)OCc5ccccc5)nc4)c3n1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QOFJGJYUKUIKNC-SCGMLGLWSA-N. The full InChI is InChI=1S/C46H66N8O7Si2/c1-46(2,3)61-45(57)52-36-16-17-37(52)26-35(25-36)39-27-41(50(31-58-21-23-62(4,5)6)32-59-22-24-63(7,8)9)53-43(49-39)38(29-48-53)34-15-18-40(47-28-34)54-42(55)19-20-51(54)44(56)60-30-33-13-11-10-12-14-33/h10-15,18,27-29,35-37H,16-17,19-26,30-32H2,1-9H3/t35?,36-,37+.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 899.25 g/mol, XLogP of 9.16, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(5-oxo-2-phenylmethoxycarbonylpyrazolidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).