2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one

C30H38BrN3O2 — CID 58981962

IUPAC2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)C(=O)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C30H38BrN3O2/c1-22(2)28(35)34-20-25(27(21-34)24-6-4-3-5-7-24)19-32-15-12-30(13-16-32)14-17-33(29(30)36)18-23-8-10-26(31)11-9-23/h3-11,22,25,27H,12-21H2,1-2H3/t25-,27+/m0/s1
InChIKeyUHZITKBCYZDTEG-AHKZPQOWSA-N
MW552.56 g/mol
LogP5.16
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one

2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 58981962) has the molecular formula C30H38BrN3O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID58981962
Molecular FormulaC30H38BrN3O2
Molecular Weight552.56 g/mol
Exact Mass551.21
IUPAC Name2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)C(=O)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C30H38BrN3O2/c1-22(2)28(35)34-20-25(27(21-34)24-6-4-3-5-7-24)19-32-15-12-30(13-16-32)14-17-33(29(30)36)18-23-8-10-26(31)11-9-23/h3-11,22,25,27H,12-21H2,1-2H3/t25-,27+/m0/s1
InChIKeyUHZITKBCYZDTEG-AHKZPQOWSA-N
XLogP5.16
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 58981962) is 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is CC(C)C(=O)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is UHZITKBCYZDTEG-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H38BrN3O2/c1-22(2)28(35)34-20-25(27(21-34)24-6-4-3-5-7-24)19-32-15-12-30(13-16-32)14-17-33(29(30)36)18-23-8-10-26(31)11-9-23/h3-11,22,25,27H,12-21H2,1-2H3/t25-,27+/m0/s1.
What are the key properties of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 552.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 58981962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).