8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C24H29BrN4O3 — CID 90001656

IUPAC8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)N(CC1CCN(C(=O)C3CC3)C1)C2=O
InChIInChI=1S/C24H29BrN4O3/c1-16(30)27-12-9-24(10-13-27)23(32)29(21(26-24)18-4-6-20(25)7-5-18)15-17-8-11-28(14-17)22(31)19-2-3-19/h4-7,17,19H,2-3,8-15H2,1H3
InChIKeyCOSWCIJTUILCNR-UHFFFAOYSA-N
MW501.43 g/mol
LogP2.68
Rot. Bonds4

About 8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 90001656) has the molecular formula C24H29BrN4O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is 8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID90001656
Molecular FormulaC24H29BrN4O3
Molecular Weight501.43 g/mol
Exact Mass500.14
IUPAC Name8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)N(CC1CCN(C(=O)C3CC3)C1)C2=O
InChIInChI=1S/C24H29BrN4O3/c1-16(30)27-12-9-24(10-13-27)23(32)29(21(26-24)18-4-6-20(25)7-5-18)15-17-8-11-28(14-17)22(31)19-2-3-19/h4-7,17,19H,2-3,8-15H2,1H3
InChIKeyCOSWCIJTUILCNR-UHFFFAOYSA-N
XLogP2.68
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
CID 10248127
2-(4-bromo-2-fluorophenyl)-3-{[(3R)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-5,6-dimethyl-4(3H)-pyrimidinone
CID 86702259
2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one
CID 89897740
(5S)-2-(2-bromophenyl)-3,5-dimethyl-5-propan-2-ylimidazol-4-one
CID 101783846
3-[(4-Bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 59138091
3-[(4-Bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one
CID 59138105
2-(3-Bromo-phenyl)-4-oxo-1,3,8-triaza-spiro[4.5]dec-1-ene-8-carboxylic acid tert-butyl ester
CID 66817048
5-(4-bromophenyl)-4-{[(3R)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 86689386
2-(4-bromophenyl)-3-{[(3R)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-6-methyl-4(3H)-pyrimidinone
CID 86702256
2-(4-Bromophenyl)-3-{[(3R)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-5-ethyl-6-methyl-4(3H)-pyrimidinone
CID 86702260
2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 89897954
5-(4-bromophenyl)-6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 89993353

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 90001656) is 8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)N(CC1CCN(C(=O)C3CC3)C1)C2=O.
What is the InChIKey of 8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is COSWCIJTUILCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O3/c1-16(30)27-12-9-24(10-13-27)23(32)29(21(26-24)18-4-6-20(25)7-5-18)15-17-8-11-28(14-17)22(31)19-2-3-19/h4-7,17,19H,2-3,8-15H2,1H3.
What are the key properties of 8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 501.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 90001656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).