N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C26H30N6O6S — CID 66931726

IUPACN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2)C(C)(C)C
InChIInChI=1S/C26H30N6O6S/c1-26(2,3)22(25(34)27-4)29-24(33)21-19-16-30(39(37,38)20-13-9-8-12-18(20)32(35)36)14-15-31(19)23(28-21)17-10-6-5-7-11-17/h5-13,22H,14-16H2,1-4H3,(H,27,34)(H,29,33)
InChIKeyZYJBEYGRVAEPPP-UHFFFAOYSA-N
MW554.63 g/mol
LogP2.55
Rot. Bonds7

About N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 66931726) has the molecular formula C26H30N6O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID66931726
Molecular FormulaC26H30N6O6S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2)C(C)(C)C
InChIInChI=1S/C26H30N6O6S/c1-26(2,3)22(25(34)27-4)29-24(33)21-19-16-30(39(37,38)20-13-9-8-12-18(20)32(35)36)14-15-31(19)23(28-21)17-10-6-5-7-11-17/h5-13,22H,14-16H2,1-4H3,(H,27,34)(H,29,33)
InChIKeyZYJBEYGRVAEPPP-UHFFFAOYSA-N
XLogP2.55
TPSA156.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 66931726) is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is CNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2)C(C)(C)C.
What is the InChIKey of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is ZYJBEYGRVAEPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6S/c1-26(2,3)22(25(34)27-4)29-24(33)21-19-16-30(39(37,38)20-13-9-8-12-18(20)32(35)36)14-15-31(19)23(28-21)17-10-6-5-7-11-17/h5-13,22H,14-16H2,1-4H3,(H,27,34)(H,29,33).
What are the key properties of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 66931726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).