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

C37H58N6O6Si2 — CID 67295106

IUPACbutyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C(=O)OC)nc4)c3n1)C2
InChIInChI=1S/C37H58N6O6Si2/c1-9-10-15-49-37(45)42-29-12-13-30(42)21-28(20-29)33-22-34(41(25-47-16-18-50(3,4)5)26-48-17-19-51(6,7)8)43-35(40-33)31(24-39-43)27-11-14-32(38-23-27)36(44)46-2/h11,14,22-24,28-30H,9-10,12-13,15-21,25-26H2,1-8H3
InChIKeyGUKPXMGJXVFHTB-UHFFFAOYSA-N
MW739.08 g/mol
LogP7.66
Rot. Bonds17

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

butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67295106) has the molecular formula C37H58N6O6Si2 and a molecular weight of 739.08 g/mol. Its IUPAC name is butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebutyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67295106
Molecular FormulaC37H58N6O6Si2
Molecular Weight739.08 g/mol
Exact Mass738.40
IUPAC Namebutyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C(=O)OC)nc4)c3n1)C2
InChIInChI=1S/C37H58N6O6Si2/c1-9-10-15-49-37(45)42-29-12-13-30(42)21-28(20-29)33-22-34(41(25-47-16-18-50(3,4)5)26-48-17-19-51(6,7)8)43-35(40-33)31(24-39-43)27-11-14-32(38-23-27)36(44)46-2/h11,14,22-24,28-30H,9-10,12-13,15-21,25-26H2,1-8H3
InChIKeyGUKPXMGJXVFHTB-UHFFFAOYSA-N
XLogP7.66
TPSA120.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.08
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67295106) is butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCOC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C(=O)OC)nc4)c3n1)C2.
What is the InChIKey of butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GUKPXMGJXVFHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N6O6Si2/c1-9-10-15-49-37(45)42-29-12-13-30(42)21-28(20-29)33-22-34(41(25-47-16-18-50(3,4)5)26-48-17-19-51(6,7)8)43-35(40-33)31(24-39-43)27-11-14-32(38-23-27)36(44)46-2/h11,14,22-24,28-30H,9-10,12-13,15-21,25-26H2,1-8H3.
What are the key properties of butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 739.08 g/mol, XLogP of 7.66, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67295106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).