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

C31H38BrN3O2 — CID 67368147

IUPAC2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(C1CCC1)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)C(c2ccccc2)C1
InChIInChI=1S/C31H38BrN3O2/c32-27-11-9-23(10-12-27)19-34-18-15-31(30(34)37)13-16-33(17-14-31)20-26-21-35(29(36)25-7-4-8-25)22-28(26)24-5-2-1-3-6-24/h1-3,5-6,9-12,25-26,28H,4,7-8,13-22H2
InChIKeyYUGGDPOOTIEYFI-UHFFFAOYSA-N
MW564.57 g/mol
LogP5.31
Rot. Bonds6

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

2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67368147) has the molecular formula C31H38BrN3O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67368147
Molecular FormulaC31H38BrN3O2
Molecular Weight564.57 g/mol
Exact Mass563.21
IUPAC Name2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(C1CCC1)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)C(c2ccccc2)C1
InChIInChI=1S/C31H38BrN3O2/c32-27-11-9-23(10-12-27)19-34-18-15-31(30(34)37)13-16-33(17-14-31)20-26-21-35(29(36)25-7-4-8-25)22-28(26)24-5-2-1-3-6-24/h1-3,5-6,9-12,25-26,28H,4,7-8,13-22H2
InChIKeyYUGGDPOOTIEYFI-UHFFFAOYSA-N
XLogP5.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67368147) is 2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is O=C(C1CCC1)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)C(c2ccccc2)C1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is YUGGDPOOTIEYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O2/c32-27-11-9-23(10-12-27)19-34-18-15-31(30(34)37)13-16-33(17-14-31)20-26-21-35(29(36)25-7-4-8-25)22-28(26)24-5-2-1-3-6-24/h1-3,5-6,9-12,25-26,28H,4,7-8,13-22H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 564.57 g/mol, XLogP of 5.31, 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-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67368147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).