cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol

C21H30N4O3Si — CID 155634630

IUPACcis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol
SMILESC[Si](C)(C)CCOCn1ccc2c(N[C@@H]3CC[C@H](O)C3)c(-c3ncco3)cnc21
InChIInChI=1S/C21H30N4O3Si/c1-29(2,3)11-10-27-14-25-8-6-17-19(24-15-4-5-16(26)12-15)18(13-23-20(17)25)21-22-7-9-28-21/h6-9,13,15-16,26H,4-5,10-12,14H2,1-3H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyGYACKMGNTLOKMO-CVEARBPZSA-N
MW414.58 g/mol
LogP4.33
Rot. Bonds8

About cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol

cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol (PubChem CID 155634630) has the molecular formula C21H30N4O3Si and a molecular weight of 414.58 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol
PubChem CID155634630
Molecular FormulaC21H30N4O3Si
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Namecis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol
SMILESC[Si](C)(C)CCOCn1ccc2c(N[C@@H]3CC[C@H](O)C3)c(-c3ncco3)cnc21
InChIInChI=1S/C21H30N4O3Si/c1-29(2,3)11-10-27-14-25-8-6-17-19(24-15-4-5-16(26)12-15)18(13-23-20(17)25)21-22-7-9-28-21/h6-9,13,15-16,26H,4-5,10-12,14H2,1-3H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyGYACKMGNTLOKMO-CVEARBPZSA-N
XLogP4.33
TPSA85.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol (CID 155634630) is cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol is C[Si](C)(C)CCOCn1ccc2c(N[C@@H]3CC[C@H](O)C3)c(-c3ncco3)cnc21.
What is the InChIKey of cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is GYACKMGNTLOKMO-CVEARBPZSA-N. The full InChI is InChI=1S/C21H30N4O3Si/c1-29(2,3)11-10-27-14-25-8-6-17-19(24-15-4-5-16(26)12-15)18(13-23-20(17)25)21-22-7-9-28-21/h6-9,13,15-16,26H,4-5,10-12,14H2,1-3H3,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol?
cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 414.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 155634630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).