(3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C29H38ClN3O5Si — CID 90419445

About (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 90419445) has the molecular formula C29H38ClN3O5Si and a molecular weight of 572.18 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 90419445
• Molecular Formula: C29H38ClN3O5Si
• Molecular Weight: 572.18 g/mol
• Exact Mass: 571.23
• IUPAC Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc2nc(-c3ccc(N4CCCC4)cc3)c(Cl)cc21
• InChI: InChI=1S/C29H38ClN3O5Si/c1-39(2,3)13-12-35-18-33-23-14-21(30)27(19-6-8-20(9-7-19)32-10-4-5-11-32)31-22(23)15-26(33)38-25-17-37-28-24(34)16-36-29(25)28/h6-9,14-15,24-25,28-29,34H,4-5,10-13,16-18H2,1-3H3/t24-,25-,28-,29-/m1/s1
• InChIKey: COPMRVDGFMVFSD-WPUBFDFZSA-N
• XLogP: 5.18
• TPSA: 78.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.18
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 90419445) is (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc2nc(-c3ccc(N4CCCC4)cc3)c(Cl)cc21.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is COPMRVDGFMVFSD-WPUBFDFZSA-N. The full InChI is InChI=1S/C29H38ClN3O5Si/c1-39(2,3)13-12-35-18-33-23-14-21(30)27(19-6-8-20(9-7-19)32-10-4-5-11-32)31-22(23)15-26(33)38-25-17-37-28-24(34)16-36-29(25)28/h6-9,14-15,24-25,28-29,34H,4-5,10-13,16-18H2,1-3H3/t24-,25-,28-,29-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 572.18 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 90419445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).