2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

C47H55N9O6 — CID 177222440

IUPAC2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
SMILESCc1ccc(C(=O)N2CCN(CCC(=O)Nc3ccc(CNC(=O)c4ccc5n4CCN(Cc4ccc(C(=O)N(C)C)cc4)C54CCC4)cc3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C47H55N9O6/c1-32-5-10-36(29-39(32)56-22-18-42(58)50-46(56)62)45(61)53-25-23-52(24-26-53)21-17-41(57)49-37-13-8-33(9-14-37)30-48-43(59)38-15-16-40-47(19-4-20-47)54(27-28-55(38)40)31-34-6-11-35(12-7-34)44(60)51(2)3/h5-16,29H,4,17-28,30-31H2,1-3H3,(H,48,59)(H,49,57)(H,50,58,62)
InChIKeyJZQVPVZBKYESAS-UHFFFAOYSA-N
MW842.01 g/mol
LogP4.56
Rot. Bonds12

About 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (PubChem CID 177222440) has the molecular formula C47H55N9O6 and a molecular weight of 842.01 g/mol. Its IUPAC name is 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

Molecular Properties

Compound Name2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
PubChem CID177222440
Molecular FormulaC47H55N9O6
Molecular Weight842.01 g/mol
Exact Mass841.43
IUPAC Name2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
SMILESCc1ccc(C(=O)N2CCN(CCC(=O)Nc3ccc(CNC(=O)c4ccc5n4CCN(Cc4ccc(C(=O)N(C)C)cc4)C54CCC4)cc3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C47H55N9O6/c1-32-5-10-36(29-39(32)56-22-18-42(58)50-46(56)62)45(61)53-25-23-52(24-26-53)21-17-41(57)49-37-13-8-33(9-14-37)30-48-43(59)38-15-16-40-47(19-4-20-47)54(27-28-55(38)40)31-34-6-11-35(12-7-34)44(60)51(2)3/h5-16,29H,4,17-28,30-31H2,1-3H3,(H,48,59)(H,49,57)(H,50,58,62)
InChIKeyJZQVPVZBKYESAS-UHFFFAOYSA-N
XLogP4.56
TPSA159.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500842.01
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?
The IUPAC name of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (CID 177222440) is 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.
What is the SMILES notation for 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?
The canonical SMILES for 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is Cc1ccc(C(=O)N2CCN(CCC(=O)Nc3ccc(CNC(=O)c4ccc5n4CCN(Cc4ccc(C(=O)N(C)C)cc4)C54CCC4)cc3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?
The InChIKey is JZQVPVZBKYESAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N9O6/c1-32-5-10-36(29-39(32)56-22-18-42(58)50-46(56)62)45(61)53-25-23-52(24-26-53)21-17-41(57)49-37-13-8-33(9-14-37)30-48-43(59)38-15-16-40-47(19-4-20-47)54(27-28-55(38)40)31-34-6-11-35(12-7-34)44(60)51(2)3/h5-16,29H,4,17-28,30-31H2,1-3H3,(H,48,59)(H,49,57)(H,50,58,62).
What are the key properties of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide has a molecular weight of 842.01 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoylamino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 177222440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).