2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide

C50H75N9O10 — CID 161466974

IUPAC2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(CC)CO.CCC(N)CO.CCc1cn2c(Cc3ccccc3)c(CC)c(C(=O)C(N)=O)c2c(OCCOOC)n1.CCc1cnc(C)c(=O)[nH]1.CCc1cnc(C)c(OC)n1
InChIInChI=1S/C23H27N3O5.C8H12N2O.C8H15NO2.C7H10N2O.C4H11NO/c1-4-16-14-26-18(13-15-9-7-6-8-10-15)17(5-2)19(21(27)22(24)28)20(26)23(25-16)30-11-12-31-29-3;1-4-7-5-9-6(2)8(10-7)11-3;1-4-7(5-10)9-8(11)6(2)3;1-3-6-4-8-5(2)7(10)9-6;1-2-4(5)3-6/h6-10,14H,4-5,11-13H2,1-3H3,(H2,24,28);5H,4H2,1-3H3;7,10H,2,4-5H2,1,3H3,(H,9,11);4H,3H2,1-2H3,(H,9,10);4,6H,2-3,5H2,1H3
InChIKeyWCOIYIQFPWUCDR-UHFFFAOYSA-N
MW962.20 g/mol
LogP4.84
Rot. Bonds20

About 2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide

2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide (PubChem CID 161466974) has the molecular formula C50H75N9O10 and a molecular weight of 962.20 g/mol. Its IUPAC name is 2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide
PubChem CID161466974
Molecular FormulaC50H75N9O10
Molecular Weight962.20 g/mol
Exact Mass961.56
IUPAC Name2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(CC)CO.CCC(N)CO.CCc1cn2c(Cc3ccccc3)c(CC)c(C(=O)C(N)=O)c2c(OCCOOC)n1.CCc1cnc(C)c(=O)[nH]1.CCc1cnc(C)c(OC)n1
InChIInChI=1S/C23H27N3O5.C8H12N2O.C8H15NO2.C7H10N2O.C4H11NO/c1-4-16-14-26-18(13-15-9-7-6-8-10-15)17(5-2)19(21(27)22(24)28)20(26)23(25-16)30-11-12-31-29-3;1-4-7-5-9-6(2)8(10-7)11-3;1-4-7(5-10)9-8(11)6(2)3;1-3-6-4-8-5(2)7(10)9-6;1-2-4(5)3-6/h6-10,14H,4-5,11-13H2,1-3H3,(H2,24,28);5H,4H2,1-3H3;7,10H,2,4-5H2,1,3H3,(H,9,11);4H,3H2,1-2H3,(H,9,10);4,6H,2-3,5H2,1H3
InChIKeyWCOIYIQFPWUCDR-UHFFFAOYSA-N
XLogP4.84
TPSA281.49 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.20
LogP ≤ 54.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide?
The IUPAC name of 2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide (CID 161466974) is 2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide.
What is the SMILES notation for 2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide?
The canonical SMILES for 2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide is C=C(C)C(=O)NC(CC)CO.CCC(N)CO.CCc1cn2c(Cc3ccccc3)c(CC)c(C(=O)C(N)=O)c2c(OCCOOC)n1.CCc1cnc(C)c(=O)[nH]1.CCc1cnc(C)c(OC)n1.
What is the InChIKey of 2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide?
The InChIKey is WCOIYIQFPWUCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5.C8H12N2O.C8H15NO2.C7H10N2O.C4H11NO/c1-4-16-14-26-18(13-15-9-7-6-8-10-15)17(5-2)19(21(27)22(24)28)20(26)23(25-16)30-11-12-31-29-3;1-4-7-5-9-6(2)8(10-7)11-3;1-4-7(5-10)9-8(11)6(2)3;1-3-6-4-8-5(2)7(10)9-6;1-2-4(5)3-6/h6-10,14H,4-5,11-13H2,1-3H3,(H2,24,28);5H,4H2,1-3H3;7,10H,2,4-5H2,1,3H3,(H,9,11);4H,3H2,1-2H3,(H,9,10);4,6H,2-3,5H2,1H3.
What are the key properties of 2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide?
2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide has a molecular weight of 962.20 g/mol, XLogP of 4.84, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 161466974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).