(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C26H44IN5O4Si2 — CID 71115700

IUPAC(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)O)nc2c(I)cnn12
InChIInChI=1S/C26H44IN5O4Si2/c1-37(2,3)11-9-35-17-30(18-36-10-12-38(4,5)6)24-15-23(29-25-22(27)16-28-32(24)25)19-13-20-7-8-21(14-19)31(20)26(33)34/h15-16,19-21H,7-14,17-18H2,1-6H3,(H,33,34)/t19?,20-,21+
InChIKeyFWLHZUKRPUSFRV-SEJPIABJSA-N
MW673.74 g/mol
LogP6.15
Rot. Bonds12

About (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 71115700) has the molecular formula C26H44IN5O4Si2 and a molecular weight of 673.74 g/mol. Its IUPAC name is (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID71115700
Molecular FormulaC26H44IN5O4Si2
Molecular Weight673.74 g/mol
Exact Mass673.20
IUPAC Name(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)O)nc2c(I)cnn12
InChIInChI=1S/C26H44IN5O4Si2/c1-37(2,3)11-9-35-17-30(18-36-10-12-38(4,5)6)24-15-23(29-25-22(27)16-28-32(24)25)19-13-20-7-8-21(14-19)31(20)26(33)34/h15-16,19-21H,7-14,17-18H2,1-6H3,(H,33,34)/t19?,20-,21+
InChIKeyFWLHZUKRPUSFRV-SEJPIABJSA-N
XLogP6.15
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 71115700) is (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)O)nc2c(I)cnn12.
What is the InChIKey of (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FWLHZUKRPUSFRV-SEJPIABJSA-N. The full InChI is InChI=1S/C26H44IN5O4Si2/c1-37(2,3)11-9-35-17-30(18-36-10-12-38(4,5)6)24-15-23(29-25-22(27)16-28-32(24)25)19-13-20-7-8-21(14-19)31(20)26(33)34/h15-16,19-21H,7-14,17-18H2,1-6H3,(H,33,34)/t19?,20-,21+.
What are the key properties of (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 673.74 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 71115700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).