ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate

C26H39N5O4 — CID 26136372

About ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate

ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate (PubChem CID 26136372) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• PubChem CID: 26136372
• Molecular Formula: C26H39N5O4
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.30
• IUPAC Name: ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCC(C)C)CC1
• InChI: InChI=1S/C26H39N5O4/c1-4-35-25(34)29-13-8-22(9-14-29)28-16-10-26(11-17-28)23(32)30(19-21-6-5-12-27-18-21)24(33)31(26)15-7-20(2)3/h5-6,12,18,20,22H,4,7-11,13-17,19H2,1-3H3
• InChIKey: FPNNYVYUDYFDQY-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 86.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
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 ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate (CID 26136372) is ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCC(C)C)CC1.

What is the InChIKey of ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate?

The InChIKey is FPNNYVYUDYFDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-4-35-25(34)29-13-8-22(9-14-29)28-16-10-26(11-17-28)23(32)30(19-21-6-5-12-27-18-21)24(33)31(26)15-7-20(2)3/h5-6,12,18,20,22H,4,7-11,13-17,19H2,1-3H3.

What are the key properties of ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate?

ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 26136372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).