tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C38H58N8O4Si — CID 163223345

About tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163223345) has the molecular formula C38H58N8O4Si and a molecular weight of 719.02 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163223345
• Molecular Formula: C38H58N8O4Si
• Molecular Weight: 719.02 g/mol
• Exact Mass: 718.44
• IUPAC Name: tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1ccc2c(cnn2COCC[Si](C)(C)C)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C38H58N8O4Si/c1-26-11-14-33-31(20-39-45(33)25-48-18-19-51(6,7)8)34(26)43-17-15-30-32(23-43)40-36(49-24-29-10-9-16-42(29)5)41-35(30)44-21-27-12-13-28(22-44)46(27)37(47)50-38(2,3)4/h11,14,20,27-29H,9-10,12-13,15-19,21-25H2,1-8H3/t27-,28+,29-/m0/s1
• InChIKey: XUNHINRVCKNXSI-NHKHRBQYSA-N
• XLogP: 6.07
• TPSA: 101.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.02
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163223345) is tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc2c(cnn2COCC[Si](C)(C)C)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XUNHINRVCKNXSI-NHKHRBQYSA-N. The full InChI is InChI=1S/C38H58N8O4Si/c1-26-11-14-33-31(20-39-45(33)25-48-18-19-51(6,7)8)34(26)43-17-15-30-32(23-43)40-36(49-24-29-10-9-16-42(29)5)41-35(30)44-21-27-12-13-28(22-44)46(27)37(47)50-38(2,3)4/h11,14,20,27-29H,9-10,12-13,15-19,21-25H2,1-8H3/t27-,28+,29-/m0/s1.

What are the key properties of tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 719.02 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163223345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).