N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide

C19H23N3O4 — CID 162635550

IUPACN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(N2CC(=O)NC2=O)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C19H23N3O4/c1-21(15-6-12-8-16(23)9-13(12)7-15)18(25)11-2-4-14(5-3-11)22-10-17(24)20-19(22)26/h2-5,12-13,15-16,23H,6-10H2,1H3,(H,20,24,26)/t12-,13+,15?,16?
InChIKeyQSJHASGTWJZSCQ-YPXDRJKUSA-N
MW357.41 g/mol
LogP1.36
Rot. Bonds3

About N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide (PubChem CID 162635550) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
PubChem CID162635550
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(N2CC(=O)NC2=O)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C19H23N3O4/c1-21(15-6-12-8-16(23)9-13(12)7-15)18(25)11-2-4-14(5-3-11)22-10-17(24)20-19(22)26/h2-5,12-13,15-16,23H,6-10H2,1H3,(H,20,24,26)/t12-,13+,15?,16?
InChIKeyQSJHASGTWJZSCQ-YPXDRJKUSA-N
XLogP1.36
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide?
The IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide (CID 162635550) is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide.
What is the SMILES notation for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide?
The canonical SMILES for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide is CN(C(=O)c1ccc(N2CC(=O)NC2=O)cc1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide?
The InChIKey is QSJHASGTWJZSCQ-YPXDRJKUSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-21(15-6-12-8-16(23)9-13(12)7-15)18(25)11-2-4-14(5-3-11)22-10-17(24)20-19(22)26/h2-5,12-13,15-16,23H,6-10H2,1H3,(H,20,24,26)/t12-,13+,15?,16?.
What are the key properties of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide?
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide has a molecular weight of 357.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide is sourced from PubChem (CID 162635550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).