N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide

C31H46N4O5 — CID 134394508

About N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide

N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide (PubChem CID 134394508) has the molecular formula C31H46N4O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
• PubChem CID: 134394508
• Molecular Formula: C31H46N4O5
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.35
• IUPAC Name: N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
• SMILES: COC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2cc(C)ccn2)CCO3)c1)OC
• InChI: InChI=1S/C31H46N4O5/c1-25-8-13-32-28(20-25)35-16-19-40-31(24-35)11-14-34(15-12-31)22-27-7-5-6-26(21-27)9-17-39-18-10-29(36)33(2)23-30(37-3)38-4/h5-8,13,20-21,30H,9-12,14-19,22-24H2,1-4H3
• InChIKey: XBFMSYOMBAYTPB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 76.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?

The IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide (CID 134394508) is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide.

What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?

The canonical SMILES for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide is COC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2cc(C)ccn2)CCO3)c1)OC.

What is the InChIKey of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?

The InChIKey is XBFMSYOMBAYTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O5/c1-25-8-13-32-28(20-25)35-16-19-40-31(24-35)11-14-34(15-12-31)22-27-7-5-6-26(21-27)9-17-39-18-10-29(36)33(2)23-30(37-3)38-4/h5-8,13,20-21,30H,9-12,14-19,22-24H2,1-4H3.

What are the key properties of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?

N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide has a molecular weight of 554.73 g/mol, XLogP of 3.29, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 134394508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).