N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C27H33BrN4O3 — CID 118417473

IUPACN-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2cccc(Br)c2)C(C)C)c1
InChIInChI=1S/C27H33BrN4O3/c1-18(2)23(29-24(33)20-8-5-7-19(3)15-20)25(34)31-13-11-27(12-14-31)26(35)30(4)17-32(27)22-10-6-9-21(28)16-22/h5-10,15-16,18,23H,11-14,17H2,1-4H3,(H,29,33)
InChIKeyXQWCVMSRUVGIQX-UHFFFAOYSA-N
MW541.49 g/mol
LogP3.81
Rot. Bonds5

About N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 118417473) has the molecular formula C27H33BrN4O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID118417473
Molecular FormulaC27H33BrN4O3
Molecular Weight541.49 g/mol
Exact Mass540.17
IUPAC NameN-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2cccc(Br)c2)C(C)C)c1
InChIInChI=1S/C27H33BrN4O3/c1-18(2)23(29-24(33)20-8-5-7-19(3)15-20)25(34)31-13-11-27(12-14-31)26(35)30(4)17-32(27)22-10-6-9-21(28)16-22/h5-10,15-16,18,23H,11-14,17H2,1-4H3,(H,29,33)
InChIKeyXQWCVMSRUVGIQX-UHFFFAOYSA-N
XLogP3.81
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide with MolForge

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Related Compounds

N-[1-[1-(2-chlorophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 118417441
2-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 123303739
4-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
CID 118417236
2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
CID 118417333
3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide
CID 118417701
3-methyl-N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 51149588
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
CID 135188216
3-methyl-N-[3-methyl-1-oxo-1-(2-oxo-1-phenyl-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]benzamide
CID 118417206
2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 118417523
3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
CID 119258876
2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide
CID 135188256

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 118417473) is N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2cccc(Br)c2)C(C)C)c1.
What is the InChIKey of N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is XQWCVMSRUVGIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O3/c1-18(2)23(29-24(33)20-8-5-7-19(3)15-20)25(34)31-13-11-27(12-14-31)26(35)30(4)17-32(27)22-10-6-9-21(28)16-22/h5-10,15-16,18,23H,11-14,17H2,1-4H3,(H,29,33).
What are the key properties of N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 541.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 118417473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).