N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

C29H37N5O3 — CID 177222533

IUPACN-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
SMILESCC(=O)NC12CC(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)(C1)C2
InChIInChI=1S/C29H37N5O3/c1-20(35)31-28-16-27(17-28,18-28)19-30-25(36)23-9-10-24-29(11-4-12-29)33(13-14-34(23)24)15-21-5-7-22(8-6-21)26(37)32(2)3/h5-10H,4,11-19H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyHAERYEAJRQIHLL-UHFFFAOYSA-N
MW503.65 g/mol
LogP2.87
Rot. Bonds7

About N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (PubChem CID 177222533) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

Molecular Properties

Compound NameN-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
PubChem CID177222533
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC NameN-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
SMILESCC(=O)NC12CC(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)(C1)C2
InChIInChI=1S/C29H37N5O3/c1-20(35)31-28-16-27(17-28,18-28)19-30-25(36)23-9-10-24-29(11-4-12-29)33(13-14-34(23)24)15-21-5-7-22(8-6-21)26(37)32(2)3/h5-10H,4,11-19H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyHAERYEAJRQIHLL-UHFFFAOYSA-N
XLogP2.87
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-acetylpiperidin-4-yl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222741
N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222312
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222628
N-[[4-[(3-cyanoazetidine-1-carbonyl)amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222536
N-[4-[[[2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carbonyl]amino]methyl]phenyl]-2-oxa-7-azaspiro[3.5]nonane-7-carboxamide
CID 177222654
N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222422
7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxylic acid
CID 177222650
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222212
N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222671
methyl 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-8-fluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylate
CID 177222583
N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide
CID 177222468
N-[(4-acetamidophenyl)methyl]-2-[(4-pyrazol-1-ylphenyl)methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222250

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?
The IUPAC name of N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (CID 177222533) is N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.
What is the SMILES notation for N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?
The canonical SMILES for N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is CC(=O)NC12CC(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)(C1)C2.
What is the InChIKey of N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?
The InChIKey is HAERYEAJRQIHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-20(35)31-28-16-27(17-28,18-28)19-30-25(36)23-9-10-24-29(11-4-12-29)33(13-14-34(23)24)15-21-5-7-22(8-6-21)26(37)32(2)3/h5-10H,4,11-19H2,1-3H3,(H,30,36)(H,31,35).
What are the key properties of N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?
N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 177222533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).