1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one

C102H89ClN28O7 — CID 159571013

IUPAC1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one
SMILESCN1CCn2ncc(-c3ccc4c(c3)C(CN)=NCC4=O)c2C1.COc1cncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1.Cc1nc2ccc(Cl)nn2c1-c1ccc2c(c1)C(CN)=NCC2=O.NCC1=NCC(=O)c2ccc(-c3cncc4nccn34)cc21.NCC1=NCC(=O)c2ccc(-c3cncn4cccc34)cc21.[C-]#[N+]c1ccn(-c2cncc(-c3ccc4c(c3)C(CN)=NCC4=O)c2)n1
InChIInChI=1S/C19H14N6O.C17H14ClN5O.C17H19N5O.C17H14N4O.C16H13N5O.C16H15N3O2/c1-21-19-4-5-25(24-19)14-6-13(9-22-10-14)12-2-3-15-16(7-12)17(8-20)23-11-18(15)26;1-9-17(23-16(21-9)5-4-15(18)22-23)10-2-3-11-12(6-10)13(7-19)20-8-14(11)24;1-21-4-5-22-16(10-21)14(8-20-22)11-2-3-12-13(6-11)15(7-18)19-9-17(12)23;18-7-15-13-6-11(3-4-12(13)17(22)9-20-15)14-8-19-10-21-5-1-2-16(14)21;17-6-13-12-5-10(1-2-11(12)15(22)8-20-13)14-7-18-9-16-19-3-4-21(14)16;1-21-12-4-11(7-18-8-12)10-2-3-13-14(5-10)15(6-17)19-9-16(13)20/h2-7,9-10H,8,11,20H2;2-6H,7-8,19H2,1H3;2-3,6,8H,4-5,7,9-10,18H2,1H3;1-6,8,10H,7,9,18H2;1-5,7,9H,6,8,17H2;2-5,7-8H,6,9,17H2,1H3
InChIKeyMHUWKLRWCYHHIC-UHFFFAOYSA-N
MW1854.48 g/mol
LogP10.66
Rot. Bonds14

About 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one

1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one (PubChem CID 159571013) has the molecular formula C102H89ClN28O7 and a molecular weight of 1854.48 g/mol. Its IUPAC name is 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one
PubChem CID159571013
Molecular FormulaC102H89ClN28O7
Molecular Weight1854.48 g/mol
Exact Mass1852.72
IUPAC Name1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one
SMILESCN1CCn2ncc(-c3ccc4c(c3)C(CN)=NCC4=O)c2C1.COc1cncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1.Cc1nc2ccc(Cl)nn2c1-c1ccc2c(c1)C(CN)=NCC2=O.NCC1=NCC(=O)c2ccc(-c3cncc4nccn34)cc21.NCC1=NCC(=O)c2ccc(-c3cncn4cccc34)cc21.[C-]#[N+]c1ccn(-c2cncc(-c3ccc4c(c3)C(CN)=NCC4=O)c2)n1
InChIInChI=1S/C19H14N6O.C17H14ClN5O.C17H19N5O.C17H14N4O.C16H13N5O.C16H15N3O2/c1-21-19-4-5-25(24-19)14-6-13(9-22-10-14)12-2-3-15-16(7-12)17(8-20)23-11-18(15)26;1-9-17(23-16(21-9)5-4-15(18)22-23)10-2-3-11-12(6-10)13(7-19)20-8-14(11)24;1-21-4-5-22-16(10-21)14(8-20-22)11-2-3-12-13(6-11)15(7-18)19-9-17(12)23;18-7-15-13-6-11(3-4-12(13)17(22)9-20-15)14-8-19-10-21-5-1-2-16(14)21;17-6-13-12-5-10(1-2-11(12)15(22)8-20-13)14-7-18-9-16-19-3-4-21(14)16;1-21-12-4-11(7-18-8-12)10-2-3-13-14(5-10)15(6-17)19-9-16(13)20/h2-7,9-10H,8,11,20H2;2-6H,7-8,19H2,1H3;2-3,6,8H,4-5,7,9-10,18H2,1H3;1-6,8,10H,7,9,18H2;1-5,7,9H,6,8,17H2;2-5,7-8H,6,9,17H2,1H3
InChIKeyMHUWKLRWCYHHIC-UHFFFAOYSA-N
XLogP10.66
TPSA488.63 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds14
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001854.48
LogP ≤ 510.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one?
The IUPAC name of 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one (CID 159571013) is 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one.
What is the SMILES notation for 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one?
The canonical SMILES for 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one is CN1CCn2ncc(-c3ccc4c(c3)C(CN)=NCC4=O)c2C1.COc1cncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1.Cc1nc2ccc(Cl)nn2c1-c1ccc2c(c1)C(CN)=NCC2=O.NCC1=NCC(=O)c2ccc(-c3cncc4nccn34)cc21.NCC1=NCC(=O)c2ccc(-c3cncn4cccc34)cc21.[C-]#[N+]c1ccn(-c2cncc(-c3ccc4c(c3)C(CN)=NCC4=O)c2)n1.
What is the InChIKey of 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one?
The InChIKey is MHUWKLRWCYHHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O.C17H14ClN5O.C17H19N5O.C17H14N4O.C16H13N5O.C16H15N3O2/c1-21-19-4-5-25(24-19)14-6-13(9-22-10-14)12-2-3-15-16(7-12)17(8-20)23-11-18(15)26;1-9-17(23-16(21-9)5-4-15(18)22-23)10-2-3-11-12(6-10)13(7-19)20-8-14(11)24;1-21-4-5-22-16(10-21)14(8-20-22)11-2-3-12-13(6-11)15(7-18)19-9-17(12)23;18-7-15-13-6-11(3-4-12(13)17(22)9-20-15)14-8-19-10-21-5-1-2-16(14)21;17-6-13-12-5-10(1-2-11(12)15(22)8-20-13)14-7-18-9-16-19-3-4-21(14)16;1-21-12-4-11(7-18-8-12)10-2-3-13-14(5-10)15(6-17)19-9-16(13)20/h2-7,9-10H,8,11,20H2;2-6H,7-8,19H2,1H3;2-3,6,8H,4-5,7,9-10,18H2,1H3;1-6,8,10H,7,9,18H2;1-5,7,9H,6,8,17H2;2-5,7-8H,6,9,17H2,1H3.
What are the key properties of 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one?
1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one has a molecular weight of 1854.48 g/mol, XLogP of 10.66, 14 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-imidazo[1,2-a]pyrazin-5-yl-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-(3-isocyanopyrazol-1-yl)-3-pyridinyl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one;1-(aminomethyl)-7-pyrrolo[1,2-c]pyrimidin-4-yl-3H-isoquinolin-4-one is sourced from PubChem (CID 159571013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).