8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C32H34Cl2N4O2 — CID 25132946

IUPAC8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1CC(CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C32H34Cl2N4O2/c33-27-12-11-25(19-28(27)34)31(20-29(39)37(22-31)21-24-7-3-1-4-8-24)13-16-36-17-14-32(15-18-36)30(40)35-23-38(32)26-9-5-2-6-10-26/h1-12,19H,13-18,20-23H2,(H,35,40)
InChIKeyFBZOHKINQDHYRF-UHFFFAOYSA-N
MW577.56 g/mol
LogP5.48
Rot. Bonds7

About 8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25132946) has the molecular formula C32H34Cl2N4O2 and a molecular weight of 577.56 g/mol. Its IUPAC name is 8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25132946
Molecular FormulaC32H34Cl2N4O2
Molecular Weight577.56 g/mol
Exact Mass576.21
IUPAC Name8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1CC(CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C32H34Cl2N4O2/c33-27-12-11-25(19-28(27)34)31(20-29(39)37(22-31)21-24-7-3-1-4-8-24)13-16-36-17-14-32(15-18-36)30(40)35-23-38(32)26-9-5-2-6-10-26/h1-12,19H,13-18,20-23H2,(H,35,40)
InChIKeyFBZOHKINQDHYRF-UHFFFAOYSA-N
XLogP5.48
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25132946) is 8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1CC(CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is FBZOHKINQDHYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N4O2/c33-27-12-11-25(19-28(27)34)31(20-29(39)37(22-31)21-24-7-3-1-4-8-24)13-16-36-17-14-32(15-18-36)30(40)35-23-38(32)26-9-5-2-6-10-26/h1-12,19H,13-18,20-23H2,(H,35,40).
What are the key properties of 8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 577.56 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25132946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).