(5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione

C23H29N5O2+2 — CID 9280627

About (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione

(5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione (PubChem CID 9280627) has the molecular formula C23H29N5O2+2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 9280627
• Molecular Formula: C23H29N5O2+2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.23
• IUPAC Name: (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
• SMILES: C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(C[NH+]2CCN(c3cc[nH+]cc3)CC2)C1=O
• InChI: InChI=1S/C23H27N5O2/c1-23(19-6-5-17-3-2-4-18(17)15-19)21(29)28(22(30)25-23)16-26-11-13-27(14-12-26)20-7-9-24-10-8-20/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,30)/p+2/t23-/m1/s1
• InChIKey: GYFWQLPMBSZKFS-HSZRJFAPSA-P
• XLogP: 0.12
• TPSA: 71.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione (CID 9280627) is (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione is C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(C[NH+]2CCN(c3cc[nH+]cc3)CC2)C1=O.

What is the InChIKey of (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is GYFWQLPMBSZKFS-HSZRJFAPSA-P. The full InChI is InChI=1S/C23H27N5O2/c1-23(19-6-5-17-3-2-4-18(17)15-19)21(29)28(22(30)25-23)16-26-11-13-27(14-12-26)20-7-9-24-10-8-20/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,30)/p+2/t23-/m1/s1.

What are the key properties of (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 407.52 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 9280627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).