(5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

C25H29Cl2N3O3 — CID 2089078

About (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2089078) has the molecular formula C25H29Cl2N3O3 and a molecular weight of 490.43 g/mol. Its IUPAC name is (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 2089078
• Molecular Formula: C25H29Cl2N3O3
• Molecular Weight: 490.43 g/mol
• Exact Mass: 489.16
• IUPAC Name: (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: Cc1cc(C(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H29Cl2N3O3/c1-14-10-24(4,5)13-25(11-14)22(32)29(23(33)28-25)12-21(31)18-8-15(2)30(16(18)3)17-6-7-19(26)20(27)9-17/h6-9,14H,10-13H2,1-5H3,(H,28,33)/t14-,25-/m1/s1
• InChIKey: DVBBFPXHPPGWEL-DLUDVSRJSA-N
• XLogP: 5.72
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.43
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2089078) is (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1cc(C(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is DVBBFPXHPPGWEL-DLUDVSRJSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3/c1-14-10-24(4,5)13-25(11-14)22(32)29(23(33)28-25)12-21(31)18-8-15(2)30(16(18)3)17-6-7-19(26)20(27)9-17/h6-9,14H,10-13H2,1-5H3,(H,28,33)/t14-,25-/m1/s1.

What are the key properties of (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?

(5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 490.43 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2089078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).