N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

C18H28N4O3 — CID 133109408

IUPACN-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCCC[C@@H]1CN(c2nccc(OC)n2)C[C@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C18H28N4O3/c1-3-4-14-11-22(18-19-8-5-16(21-18)24-2)12-15(14)20-17(23)13-6-9-25-10-7-13/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
InChIKeyYKBUDBRJURWSIT-HUUCEWRRSA-N
MW348.45 g/mol
LogP1.63
Rot. Bonds6

About N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 133109408) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
PubChem CID133109408
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCCC[C@@H]1CN(c2nccc(OC)n2)C[C@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C18H28N4O3/c1-3-4-14-11-22(18-19-8-5-16(21-18)24-2)12-15(14)20-17(23)13-6-9-25-10-7-13/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
InChIKeyYKBUDBRJURWSIT-HUUCEWRRSA-N
XLogP1.63
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide (CID 133109408) is N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide is CCC[C@@H]1CN(c2nccc(OC)n2)C[C@H]1NC(=O)C1CCOCC1.
What is the InChIKey of N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The InChIKey is YKBUDBRJURWSIT-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-4-14-11-22(18-19-8-5-16(21-18)24-2)12-15(14)20-17(23)13-6-9-25-10-7-13/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,20,23)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 133109408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).