[(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane

C31H41ClN4O4Si — CID 90042093

IUPAC[(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O[Si](C)(C)C(C)(C)C)nc2nc(-c3ccc(N4CCCC4)cc3)c(Cl)cc21
InChIInChI=1S/C31H41ClN4O4Si/c1-7-14-36-23-17-22(32)26(20-10-12-21(13-11-20)35-15-8-9-16-35)33-29(23)34-30(36)39-24-18-37-28-25(19-38-27(24)28)40-41(5,6)31(2,3)4/h7,10-13,17,24-25,27-28H,1,8-9,14-16,18-19H2,2-6H3/t24-,25-,27-,28-/m1/s1
InChIKeyYJRLNKKVUNTRSU-CDRKEARJSA-N
MW597.23 g/mol
LogP6.47
Rot. Bonds8

About [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane

[(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 90042093) has the molecular formula C31H41ClN4O4Si and a molecular weight of 597.23 g/mol. Its IUPAC name is [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane
PubChem CID90042093
Molecular FormulaC31H41ClN4O4Si
Molecular Weight597.23 g/mol
Exact Mass596.26
IUPAC Name[(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O[Si](C)(C)C(C)(C)C)nc2nc(-c3ccc(N4CCCC4)cc3)c(Cl)cc21
InChIInChI=1S/C31H41ClN4O4Si/c1-7-14-36-23-17-22(32)26(20-10-12-21(13-11-20)35-15-8-9-16-35)33-29(23)34-30(36)39-24-18-37-28-25(19-38-27(24)28)40-41(5,6)31(2,3)4/h7,10-13,17,24-25,27-28H,1,8-9,14-16,18-19H2,2-6H3/t24-,25-,27-,28-/m1/s1
InChIKeyYJRLNKKVUNTRSU-CDRKEARJSA-N
XLogP6.47
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.23
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane (CID 90042093) is [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane is C=CCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O[Si](C)(C)C(C)(C)C)nc2nc(-c3ccc(N4CCCC4)cc3)c(Cl)cc21.
What is the InChIKey of [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is YJRLNKKVUNTRSU-CDRKEARJSA-N. The full InChI is InChI=1S/C31H41ClN4O4Si/c1-7-14-36-23-17-22(32)26(20-10-12-21(13-11-20)35-15-8-9-16-35)33-29(23)34-30(36)39-24-18-37-28-25(19-38-27(24)28)40-41(5,6)31(2,3)4/h7,10-13,17,24-25,27-28H,1,8-9,14-16,18-19H2,2-6H3/t24-,25-,27-,28-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane?
[(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 597.23 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 90042093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).