8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C31H40Cl2N4O2 — CID 11757762

About 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 11757762) has the molecular formula C31H40Cl2N4O2 and a molecular weight of 571.59 g/mol. Its IUPAC name is 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 11757762
• Molecular Formula: C31H40Cl2N4O2
• Molecular Weight: 571.59 g/mol
• Exact Mass: 570.25
• IUPAC Name: 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC(C)CC(=O)N1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C31H40Cl2N4O2/c1-23(2)19-28(38)36-18-12-30(21-36,24-9-10-26(32)27(33)20-24)11-6-15-35-16-13-31(14-17-35)29(39)34-22-37(31)25-7-4-3-5-8-25/h3-5,7-10,20,23H,6,11-19,21-22H2,1-2H3,(H,34,39)
• InChIKey: NOCVREYPOZVHMI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 11757762) is 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)CC(=O)N1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is NOCVREYPOZVHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N4O2/c1-23(2)19-28(38)36-18-12-30(21-36,24-9-10-26(32)27(33)20-24)11-6-15-35-16-13-31(14-17-35)29(39)34-22-37(31)25-7-4-3-5-8-25/h3-5,7-10,20,23H,6,11-19,21-22H2,1-2H3,(H,34,39).

What are the key properties of 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 571.59 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-(3,4-dichlorophenyl)-1-(3-methylbutanoyl)pyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 11757762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).