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

C33H37N7O3 — CID 177222536

IUPACN-[[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
SMILESCN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)N5CC(C#N)C5)cc4)ccc3C23CCC3)cc1
InChIInChI=1S/C33H37N7O3/c1-37(2)31(42)26-8-4-24(5-9-26)22-39-16-17-40-28(12-13-29(40)33(39)14-3-15-33)30(41)35-19-23-6-10-27(11-7-23)36-32(43)38-20-25(18-34)21-38/h4-13,25H,3,14-17,19-22H2,1-2H3,(H,35,41)(H,36,43)
InChIKeyYZZXCYXOHMFRIN-UHFFFAOYSA-N
MW579.71 g/mol
LogP4.00
Rot. Bonds7

About 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

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 (PubChem CID 177222536) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID177222536
Molecular FormulaC33H37N7O3
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC NameN-[[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
SMILESCN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)N5CC(C#N)C5)cc4)ccc3C23CCC3)cc1
InChIInChI=1S/C33H37N7O3/c1-37(2)31(42)26-8-4-24(5-9-26)22-39-16-17-40-28(12-13-29(40)33(39)14-3-15-33)30(41)35-19-23-6-10-27(11-7-23)36-32(43)38-20-25(18-34)21-38/h4-13,25H,3,14-17,19-22H2,1-2H3,(H,35,41)(H,36,43)
InChIKeyYZZXCYXOHMFRIN-UHFFFAOYSA-N
XLogP4.00
TPSA113.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)N5CC(C#N)C5)cc4)ccc3C23CCC3)cc1.
What is the InChIKey of 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?
The InChIKey is YZZXCYXOHMFRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-37(2)31(42)26-8-4-24(5-9-26)22-39-16-17-40-28(12-13-29(40)33(39)14-3-15-33)30(41)35-19-23-6-10-27(11-7-23)36-32(43)38-20-25(18-34)21-38/h4-13,25H,3,14-17,19-22H2,1-2H3,(H,35,41)(H,36,43).
What are the key properties of 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?
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 has a molecular weight of 579.71 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177222536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).