benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate

C24H25N3O5 — CID 10812784

IUPACbenzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]2O[C@@](O)(Cn3cnc4ccccc4c3=O)C[C@@H]21
InChIInChI=1S/C24H25N3O5/c28-22-18-9-4-5-10-19(18)25-16-26(22)15-24(30)13-20-21(32-24)11-6-12-27(20)23(29)31-14-17-7-2-1-3-8-17/h1-5,7-10,16,20-21,30H,6,11-15H2/t20-,21-,24+/m0/s1
InChIKeyAWTWKJVDGZHJOY-AWRGLXIESA-N
MW435.48 g/mol
LogP2.68
Rot. Bonds4

About benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate

benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate (PubChem CID 10812784) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
PubChem CID10812784
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Namebenzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]2O[C@@](O)(Cn3cnc4ccccc4c3=O)C[C@@H]21
InChIInChI=1S/C24H25N3O5/c28-22-18-9-4-5-10-19(18)25-16-26(22)15-24(30)13-20-21(32-24)11-6-12-27(20)23(29)31-14-17-7-2-1-3-8-17/h1-5,7-10,16,20-21,30H,6,11-15H2/t20-,21-,24+/m0/s1
InChIKeyAWTWKJVDGZHJOY-AWRGLXIESA-N
XLogP2.68
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate with MolForge

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Related Compounds

benzyl (3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10993793
potassium;3-[[5-(3-aminopropyl)furan-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one;benzyl (3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate;3-[(5-butylfuran-2-yl)methyl]quinazolin-4-one;hydride;iodo(trimethyl)silane;methyl (3aS,7aS)-2-[(7-bromo-6-chloro-4-oxoquinazolin-3-yl)methyl]-2-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate;hydroiodide
CID 167592572
benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 86334455
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
3-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]quinazolin-4-one
CID 51319060
ethyl (2R,3S)-3-hydroxy-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate
CID 10904816
3-amino-N-[[1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579742
N-cycloheptyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 4815745
benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 101037130
3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The IUPAC name of benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate (CID 10812784) is benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]2O[C@@](O)(Cn3cnc4ccccc4c3=O)C[C@@H]21.
What is the InChIKey of benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The InChIKey is AWTWKJVDGZHJOY-AWRGLXIESA-N. The full InChI is InChI=1S/C24H25N3O5/c28-22-18-9-4-5-10-19(18)25-16-26(22)15-24(30)13-20-21(32-24)11-6-12-27(20)23(29)31-14-17-7-2-1-3-8-17/h1-5,7-10,16,20-21,30H,6,11-15H2/t20-,21-,24+/m0/s1.
What are the key properties of benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 10812784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).