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

C36H44N6O4 — CID 177222654

IUPACN-[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
SMILESCN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)N5CCC6(CC5)COC6)cc4)ccc3C23CCC3)cc1
InChIInChI=1S/C36H44N6O4/c1-39(2)33(44)28-8-4-27(5-9-28)23-41-20-21-42-30(12-13-31(42)36(41)14-3-15-36)32(43)37-22-26-6-10-29(11-7-26)38-34(45)40-18-16-35(17-19-40)24-46-25-35/h4-13H,3,14-25H2,1-2H3,(H,37,43)(H,38,45)
InChIKeyYFAPYQUPSGLJSM-UHFFFAOYSA-N
MW624.79 g/mol
LogP4.66
Rot. Bonds7

About 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

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 (PubChem CID 177222654) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177222654
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC NameN-[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
SMILESCN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)N5CCC6(CC5)COC6)cc4)ccc3C23CCC3)cc1
InChIInChI=1S/C36H44N6O4/c1-39(2)33(44)28-8-4-27(5-9-28)23-41-20-21-42-30(12-13-31(42)36(41)14-3-15-36)32(43)37-22-26-6-10-29(11-7-26)38-34(45)40-18-16-35(17-19-40)24-46-25-35/h4-13H,3,14-25H2,1-2H3,(H,37,43)(H,38,45)
InChIKeyYFAPYQUPSGLJSM-UHFFFAOYSA-N
XLogP4.66
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)N5CCC6(CC5)COC6)cc4)ccc3C23CCC3)cc1.
What is the InChIKey of 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?
The InChIKey is YFAPYQUPSGLJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-39(2)33(44)28-8-4-27(5-9-28)23-41-20-21-42-30(12-13-31(42)36(41)14-3-15-36)32(43)37-22-26-6-10-29(11-7-26)38-34(45)40-18-16-35(17-19-40)24-46-25-35/h4-13H,3,14-25H2,1-2H3,(H,37,43)(H,38,45).
What are the key properties of 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?
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 has a molecular weight of 624.79 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177222654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).