N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide

C27H35N5O4 — CID 26135081

About N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide

N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide (PubChem CID 26135081) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
• PubChem CID: 26135081
• Molecular Formula: C27H35N5O4
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.27
• IUPAC Name: N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
• SMILES: COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(NC(C)=O)cc1)CC2
• InChI: InChI=1S/C27H35N5O4/c1-21(33)29-24-9-7-23(8-10-24)20-30-15-11-27(12-16-30)25(34)31(26(35)32(27)17-18-36-2)14-4-6-22-5-3-13-28-19-22/h3,5,7-10,13,19H,4,6,11-12,14-18,20H2,1-2H3,(H,29,33)
• InChIKey: DSIPKBQHTFJFQA-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide?

The IUPAC name of N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide (CID 26135081) is N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide is COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(NC(C)=O)cc1)CC2.

What is the InChIKey of N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide?

The InChIKey is DSIPKBQHTFJFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-21(33)29-24-9-7-23(8-10-24)20-30-15-11-27(12-16-30)25(34)31(26(35)32(27)17-18-36-2)14-4-6-22-5-3-13-28-19-22/h3,5,7-10,13,19H,4,6,11-12,14-18,20H2,1-2H3,(H,29,33).

What are the key properties of N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide?

N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide has a molecular weight of 493.61 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 26135081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).