8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde

C29H37ClN2O3 — CID 142988104

About 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde

8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde (PubChem CID 142988104) has the molecular formula C29H37ClN2O3 and a molecular weight of 497.08 g/mol. Its IUPAC name is 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde.

Molecular Properties

• Compound Name: 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde
• PubChem CID: 142988104
• Molecular Formula: C29H37ClN2O3
• Molecular Weight: 497.08 g/mol
• Exact Mass: 496.25
• IUPAC Name: 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde
• SMILES: COc1ccc(CN2CC3(CCN(CCCc4cccc(Cl)c4)CC3)CC2=O)cc1.O=CC1CC1
• InChI: InChI=1S/C25H31ClN2O2.C4H6O/c1-30-23-9-7-21(8-10-23)18-28-19-25(17-24(28)29)11-14-27(15-12-25)13-3-5-20-4-2-6-22(26)16-20;5-3-4-1-2-4/h2,4,6-10,16H,3,5,11-15,17-19H2,1H3;3-4H,1-2H2
• InChIKey: SVEUTBLTBNITNG-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.08
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde?

The IUPAC name of 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde (CID 142988104) is 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde.

What is the SMILES notation for 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde?

The canonical SMILES for 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde is COc1ccc(CN2CC3(CCN(CCCc4cccc(Cl)c4)CC3)CC2=O)cc1.O=CC1CC1.

What is the InChIKey of 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde?

The InChIKey is SVEUTBLTBNITNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O2.C4H6O/c1-30-23-9-7-21(8-10-23)18-28-19-25(17-24(28)29)11-14-27(15-12-25)13-3-5-20-4-2-6-22(26)16-20;5-3-4-1-2-4/h2,4,6-10,16H,3,5,11-15,17-19H2,1H3;3-4H,1-2H2.

What are the key properties of 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde?

8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde has a molecular weight of 497.08 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(3-chlorophenyl)propyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;cyclopropanecarbaldehyde is sourced from PubChem (CID 142988104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).