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

C34H38BrN3O3 — CID 67367460

IUPAC2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccccc1C(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)C(c2ccccc2)C1
InChIInChI=1S/C34H38BrN3O3/c1-41-31-10-6-5-9-29(31)32(39)38-23-27(30(24-38)26-7-3-2-4-8-26)22-36-18-15-34(16-19-36)17-20-37(33(34)40)21-25-11-13-28(35)14-12-25/h2-14,27,30H,15-24H2,1H3
InChIKeyVAZOCSGPWAEWBE-UHFFFAOYSA-N
MW616.60 g/mol
LogP5.83
Rot. Bonds7

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

2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67367460) has the molecular formula C34H38BrN3O3 and a molecular weight of 616.60 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67367460
Molecular FormulaC34H38BrN3O3
Molecular Weight616.60 g/mol
Exact Mass615.21
IUPAC Name2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccccc1C(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)C(c2ccccc2)C1
InChIInChI=1S/C34H38BrN3O3/c1-41-31-10-6-5-9-29(31)32(39)38-23-27(30(24-38)26-7-3-2-4-8-26)22-36-18-15-34(16-19-36)17-20-37(33(34)40)21-25-11-13-28(35)14-12-25/h2-14,27,30H,15-24H2,1H3
InChIKeyVAZOCSGPWAEWBE-UHFFFAOYSA-N
XLogP5.83
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67370429
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67368291
2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11262602
2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368147
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 162310121
2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11479232
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 162324045
8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368930
8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11167989
8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11387863
8-[[1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367832

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67367460) is 2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-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-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccccc1C(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)C(c2ccccc2)C1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is VAZOCSGPWAEWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrN3O3/c1-41-31-10-6-5-9-29(31)32(39)38-23-27(30(24-38)26-7-3-2-4-8-26)22-36-18-15-34(16-19-36)17-20-37(33(34)40)21-25-11-13-28(35)14-12-25/h2-14,27,30H,15-24H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 616.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67367460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).