4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one

C90H92Br3N11O10 — CID 157342368

IUPAC4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one
SMILESC=Cc1cc2c(cn1)C=C(CC)C(=O)C2.CCC(=O)c1ccc(N2CCN(Cc3cc4c(cn3)C=C(CC)C(=O)C4)CC2)cn1.CCC1=Cc2cnc(Br)cc2CC1=O.CCC1=Cc2cnc(C=O)cc2CC1=O.CCC1=Cc2cnc(CBr)cc2CC1=O.CCC1=Cc2cnc(CO)cc2CC1=O.Nc1cc(Br)ncc1C=O
InChIInChI=1S/C24H28N4O2.C13H13NO.C12H12BrNO.C12H13NO2.C12H11NO2.C11H10BrNO.C6H5BrN2O/c1-3-17-11-19-14-25-20(12-18(19)13-24(17)30)16-27-7-9-28(10-8-27)21-5-6-22(26-15-21)23(29)4-2;1-3-9-5-11-8-14-12(4-2)6-10(11)7-13(9)15;1-2-8-3-10-7-14-11(6-13)4-9(10)5-12(8)15;2*1-2-8-3-10-6-13-11(7-14)4-9(10)5-12(8)15;1-2-7-3-9-6-13-11(12)5-8(9)4-10(7)14;7-6-1-5(8)4(3-10)2-9-6/h5-6,11-12,14-15H,3-4,7-10,13,16H2,1-2H3;4-6,8H,2-3,7H2,1H3;3-4,7H,2,5-6H2,1H3;3-4,6,14H,2,5,7H2,1H3;3-4,6-7H,2,5H2,1H3;3,5-6H,2,4H2,1H3;1-3H,(H2,8,9)
InChIKeyBGNXHAIUBHOEOD-UHFFFAOYSA-N
MW1727.50 g/mol
LogP16.16
Rot. Bonds16

About 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one

4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one (PubChem CID 157342368) has the molecular formula C90H92Br3N11O10 and a molecular weight of 1727.50 g/mol. Its IUPAC name is 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one.

Molecular Properties

Compound Name4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one
PubChem CID157342368
Molecular FormulaC90H92Br3N11O10
Molecular Weight1727.50 g/mol
Exact Mass1723.46
IUPAC Name4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one
SMILESC=Cc1cc2c(cn1)C=C(CC)C(=O)C2.CCC(=O)c1ccc(N2CCN(Cc3cc4c(cn3)C=C(CC)C(=O)C4)CC2)cn1.CCC1=Cc2cnc(Br)cc2CC1=O.CCC1=Cc2cnc(C=O)cc2CC1=O.CCC1=Cc2cnc(CBr)cc2CC1=O.CCC1=Cc2cnc(CO)cc2CC1=O.Nc1cc(Br)ncc1C=O
InChIInChI=1S/C24H28N4O2.C13H13NO.C12H12BrNO.C12H13NO2.C12H11NO2.C11H10BrNO.C6H5BrN2O/c1-3-17-11-19-14-25-20(12-18(19)13-24(17)30)16-27-7-9-28(10-8-27)21-5-6-22(26-15-21)23(29)4-2;1-3-9-5-11-8-14-12(4-2)6-10(11)7-13(9)15;1-2-8-3-10-7-14-11(6-13)4-9(10)5-12(8)15;2*1-2-8-3-10-6-13-11(7-14)4-9(10)5-12(8)15;1-2-7-3-9-6-13-11(12)5-8(9)4-10(7)14;7-6-1-5(8)4(3-10)2-9-6/h5-6,11-12,14-15H,3-4,7-10,13,16H2,1-2H3;4-6,8H,2-3,7H2,1H3;3-4,7H,2,5-6H2,1H3;3-4,6,14H,2,5,7H2,1H3;3-4,6-7H,2,5H2,1H3;3,5-6H,2,4H2,1H3;1-3H,(H2,8,9)
InChIKeyBGNXHAIUBHOEOD-UHFFFAOYSA-N
XLogP16.16
TPSA309.48 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001727.50
LogP ≤ 516.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one?
The IUPAC name of 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one (CID 157342368) is 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one.
What is the SMILES notation for 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one?
The canonical SMILES for 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one is C=Cc1cc2c(cn1)C=C(CC)C(=O)C2.CCC(=O)c1ccc(N2CCN(Cc3cc4c(cn3)C=C(CC)C(=O)C4)CC2)cn1.CCC1=Cc2cnc(Br)cc2CC1=O.CCC1=Cc2cnc(C=O)cc2CC1=O.CCC1=Cc2cnc(CBr)cc2CC1=O.CCC1=Cc2cnc(CO)cc2CC1=O.Nc1cc(Br)ncc1C=O.
What is the InChIKey of 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one?
The InChIKey is BGNXHAIUBHOEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C13H13NO.C12H12BrNO.C12H13NO2.C12H11NO2.C11H10BrNO.C6H5BrN2O/c1-3-17-11-19-14-25-20(12-18(19)13-24(17)30)16-27-7-9-28(10-8-27)21-5-6-22(26-15-21)23(29)4-2;1-3-9-5-11-8-14-12(4-2)6-10(11)7-13(9)15;1-2-8-3-10-7-14-11(6-13)4-9(10)5-12(8)15;2*1-2-8-3-10-6-13-11(7-14)4-9(10)5-12(8)15;1-2-7-3-9-6-13-11(12)5-8(9)4-10(7)14;7-6-1-5(8)4(3-10)2-9-6/h5-6,11-12,14-15H,3-4,7-10,13,16H2,1-2H3;4-6,8H,2-3,7H2,1H3;3-4,7H,2,5-6H2,1H3;3-4,6,14H,2,5,7H2,1H3;3-4,6-7H,2,5H2,1H3;3,5-6H,2,4H2,1H3;1-3H,(H2,8,9).
What are the key properties of 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one?
4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one has a molecular weight of 1727.50 g/mol, XLogP of 16.16, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-bromopyridine-3-carbaldehyde;3-bromo-7-ethyl-5H-isoquinolin-6-one;3-(bromomethyl)-7-ethyl-5H-isoquinolin-6-one;3-ethenyl-7-ethyl-5H-isoquinolin-6-one;7-ethyl-3-(hydroxymethyl)-5H-isoquinolin-6-one;7-ethyl-6-oxo-5H-isoquinoline-3-carbaldehyde;7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-isoquinolin-6-one is sourced from PubChem (CID 157342368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).