3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane

C29H42Cl2N4O2 — CID 142909153

About 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane

3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane (PubChem CID 142909153) has the molecular formula C29H42Cl2N4O2 and a molecular weight of 549.59 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane
• PubChem CID: 142909153
• Molecular Formula: C29H42Cl2N4O2
• Molecular Weight: 549.59 g/mol
• Exact Mass: 548.27
• IUPAC Name: 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane
• SMILES: C=CCN1CNC(=O)C12CCN(CCCC1(c3ccc(Cl)c(Cl)c3)CCN(C=O)C1)CC2.CC1CCC1
• InChI: InChI=1S/C24H32Cl2N4O2.C5H10/c1-2-10-30-17-27-22(32)24(30)8-13-28(14-9-24)11-3-6-23(7-12-29(16-23)18-31)19-4-5-20(25)21(26)15-19;1-5-3-2-4-5/h2,4-5,15,18H,1,3,6-14,16-17H2,(H,27,32);5H,2-4H2,1H3
• InChIKey: JSHPNIIJAWGXPQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane?

The IUPAC name of 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane (CID 142909153) is 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane?

The canonical SMILES for 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane is C=CCN1CNC(=O)C12CCN(CCCC1(c3ccc(Cl)c(Cl)c3)CCN(C=O)C1)CC2.CC1CCC1.

What is the InChIKey of 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane?

The InChIKey is JSHPNIIJAWGXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N4O2.C5H10/c1-2-10-30-17-27-22(32)24(30)8-13-28(14-9-24)11-3-6-23(7-12-29(16-23)18-31)19-4-5-20(25)21(26)15-19;1-5-3-2-4-5/h2,4-5,15,18H,1,3,6-14,16-17H2,(H,27,32);5H,2-4H2,1H3.

What are the key properties of 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane?

3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane has a molecular weight of 549.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carbaldehyde;methylcyclobutane is sourced from PubChem (CID 142909153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).