3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid

C31H29N7O4 — CID 57387776

About 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid

3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid (PubChem CID 57387776) has the molecular formula C31H29N7O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid
• PubChem CID: 57387776
• Molecular Formula: C31H29N7O4
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.23
• IUPAC Name: 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
• InChI: InChI=1S/C31H29N7O4/c1-20-4-3-12-33-26(20)18-36-14-10-31(11-15-36)29(41)37(30(42)38(31)27-9-13-32-19-35-27)23-6-8-25(34-17-23)24-7-5-22(28(39)40)16-21(24)2/h3-9,12-13,16-17,19H,10-11,14-15,18H2,1-2H3,(H,39,40)
• InChIKey: YODHJWDWGCFTKW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid?

The IUPAC name of 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid (CID 57387776) is 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid.

What is the SMILES notation for 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid?

The canonical SMILES for 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1.

What is the InChIKey of 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid?

The InChIKey is YODHJWDWGCFTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O4/c1-20-4-3-12-33-26(20)18-36-14-10-31(11-15-36)29(41)37(30(42)38(31)27-9-13-32-19-35-27)23-6-8-25(34-17-23)24-7-5-22(28(39)40)16-21(24)2/h3-9,12-13,16-17,19H,10-11,14-15,18H2,1-2H3,(H,39,40).

What are the key properties of 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid?

3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid has a molecular weight of 563.62 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 57387776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).