8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C19H27ClN4O3 — CID 166613314

About 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 166613314) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 166613314
• Molecular Formula: C19H27ClN4O3
• Molecular Weight: 394.90 g/mol
• Exact Mass: 394.18
• IUPAC Name: 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CCN1C(=O)N(CC(C)C)C2(CCN(C(=O)c3cc(Cl)cn3C)CC2)C1=O
• InChI: InChI=1S/C19H27ClN4O3/c1-5-23-17(26)19(24(18(23)27)11-13(2)3)6-8-22(9-7-19)16(25)15-10-14(20)12-21(15)4/h10,12-13H,5-9,11H2,1-4H3
• InChIKey: ZKWVOSRDIUDFLG-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 65.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.90
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 166613314) is 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CC(C)C)C2(CCN(C(=O)c3cc(Cl)cn3C)CC2)C1=O.

What is the InChIKey of 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is ZKWVOSRDIUDFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3/c1-5-23-17(26)19(24(18(23)27)11-13(2)3)6-8-22(9-7-19)16(25)15-10-14(20)12-21(15)4/h10,12-13H,5-9,11H2,1-4H3.

What are the key properties of 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 394.90 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 166613314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).