N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide

C22H28N4O6 — CID 51360121

IUPACN-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
SMILESO=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H28N4O6/c27-17(23-15-8-10-25(13-15)12-14-4-2-1-3-5-14)7-6-16-19(29)20(30)21(32-16)26-11-9-18(28)24-22(26)31/h1-5,9,11,15-16,19-21,29-30H,6-8,10,12-13H2,(H,23,27)(H,24,28,31)/t15?,16-,19-,20-,21-/m1/s1
InChIKeyRKZWSJREPQOGLW-ITKDDASESA-N
MW444.49 g/mol
LogP-0.67
Rot. Bonds7

About N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide

N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide (PubChem CID 51360121) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
PubChem CID51360121
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
SMILESO=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H28N4O6/c27-17(23-15-8-10-25(13-15)12-14-4-2-1-3-5-14)7-6-16-19(29)20(30)21(32-16)26-11-9-18(28)24-22(26)31/h1-5,9,11,15-16,19-21,29-30H,6-8,10,12-13H2,(H,23,27)(H,24,28,31)/t15?,16-,19-,20-,21-/m1/s1
InChIKeyRKZWSJREPQOGLW-ITKDDASESA-N
XLogP-0.67
TPSA136.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide (CID 51360121) is N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide is O=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide?
The InChIKey is RKZWSJREPQOGLW-ITKDDASESA-N. The full InChI is InChI=1S/C22H28N4O6/c27-17(23-15-8-10-25(13-15)12-14-4-2-1-3-5-14)7-6-16-19(29)20(30)21(32-16)26-11-9-18(28)24-22(26)31/h1-5,9,11,15-16,19-21,29-30H,6-8,10,12-13H2,(H,23,27)(H,24,28,31)/t15?,16-,19-,20-,21-/m1/s1.
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide?
N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide has a molecular weight of 444.49 g/mol, XLogP of -0.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanamide is sourced from PubChem (CID 51360121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).