(5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

C27H38N4O5 — CID 42454875

IUPAC(5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
SMILESCCC[C@]1(C2CCN(C(=O)c3coc4c3C(=O)CCC4)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O
InChIInChI=1S/C27H38N4O5/c1-3-12-27(25(34)31(26(35)28-27)16-11-19-6-5-13-29(19)2)18-9-14-30(15-10-18)24(33)20-17-36-22-8-4-7-21(32)23(20)22/h17-19H,3-16H2,1-2H3,(H,28,35)/t19-,27-/m1/s1
InChIKeyFJWVYVGJJMGUNL-XHCCPWGMSA-N
MW498.62 g/mol
LogP3.23
Rot. Bonds7

About (5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

(5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione (PubChem CID 42454875) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
PubChem CID42454875
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name(5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
SMILESCCC[C@]1(C2CCN(C(=O)c3coc4c3C(=O)CCC4)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O
InChIInChI=1S/C27H38N4O5/c1-3-12-27(25(34)31(26(35)28-27)16-11-19-6-5-13-29(19)2)18-9-14-30(15-10-18)24(33)20-17-36-22-8-4-7-21(32)23(20)22/h17-19H,3-16H2,1-2H3,(H,28,35)/t19-,27-/m1/s1
InChIKeyFJWVYVGJJMGUNL-XHCCPWGMSA-N
XLogP3.23
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione (CID 42454875) is (5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione is CCC[C@]1(C2CCN(C(=O)c3coc4c3C(=O)CCC4)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O.
What is the InChIKey of (5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione?
The InChIKey is FJWVYVGJJMGUNL-XHCCPWGMSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-3-12-27(25(34)31(26(35)28-27)16-11-19-6-5-13-29(19)2)18-9-14-30(15-10-18)24(33)20-17-36-22-8-4-7-21(32)23(20)22/h17-19H,3-16H2,1-2H3,(H,28,35)/t19-,27-/m1/s1.
What are the key properties of (5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione?
(5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione has a molecular weight of 498.62 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 42454875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).