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

C33H36Cl2N4O2 — CID 10393635

IUPAC8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1CC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C33H36Cl2N4O2/c34-28-13-12-26(20-29(28)35)32(21-30(40)38(23-32)22-25-8-3-1-4-9-25)14-7-17-37-18-15-33(16-19-37)31(41)36-24-39(33)27-10-5-2-6-11-27/h1-6,8-13,20H,7,14-19,21-24H2,(H,36,41)
InChIKeyRVQFDCYLUPNTJZ-UHFFFAOYSA-N
MW591.58 g/mol
LogP5.87
Rot. Bonds8

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

8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10393635) has the molecular formula C33H36Cl2N4O2 and a molecular weight of 591.58 g/mol. Its IUPAC name is 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10393635
Molecular FormulaC33H36Cl2N4O2
Molecular Weight591.58 g/mol
Exact Mass590.22
IUPAC Name8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1CC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C33H36Cl2N4O2/c34-28-13-12-26(20-29(28)35)32(21-30(40)38(23-32)22-25-8-3-1-4-9-25)14-7-17-37-18-15-33(16-19-37)31(41)36-24-39(33)27-10-5-2-6-11-27/h1-6,8-13,20H,7,14-19,21-24H2,(H,36,41)
InChIKeyRVQFDCYLUPNTJZ-UHFFFAOYSA-N
XLogP5.87
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 10393635) is 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1CC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is RVQFDCYLUPNTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N4O2/c34-28-13-12-26(20-29(28)35)32(21-30(40)38(23-32)22-25-8-3-1-4-9-25)14-7-17-37-18-15-33(16-19-37)31(41)36-24-39(33)27-10-5-2-6-11-27/h1-6,8-13,20H,7,14-19,21-24H2,(H,36,41).
What are the key properties of 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 591.58 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10393635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).