7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one

C19H20N4O — CID 166783472

IUPAC7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one
SMILES[H]/N=C/c1cc2c(-c3ccnc(C)c3)c(C(C)C)[nH]c(=O)c2cc1N
InChIInChI=1S/C19H20N4O/c1-10(2)18-17(12-4-5-22-11(3)6-12)14-7-13(9-20)16(21)8-15(14)19(24)23-18/h4-10,20H,21H2,1-3H3,(H,23,24)/b20-9+
InChIKeyUSFHQTXIBVQRAO-AWQFTUOYSA-N
MW320.40 g/mol
LogP3.60
Rot. Bonds3

About 7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one

7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one (PubChem CID 166783472) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one
PubChem CID166783472
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one
SMILES[H]/N=C/c1cc2c(-c3ccnc(C)c3)c(C(C)C)[nH]c(=O)c2cc1N
InChIInChI=1S/C19H20N4O/c1-10(2)18-17(12-4-5-22-11(3)6-12)14-7-13(9-20)16(21)8-15(14)19(24)23-18/h4-10,20H,21H2,1-3H3,(H,23,24)/b20-9+
InChIKeyUSFHQTXIBVQRAO-AWQFTUOYSA-N
XLogP3.60
TPSA95.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one?
The IUPAC name of 7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one (CID 166783472) is 7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one?
The canonical SMILES for 7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one is [H]/N=C/c1cc2c(-c3ccnc(C)c3)c(C(C)C)[nH]c(=O)c2cc1N.
What is the InChIKey of 7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one?
The InChIKey is USFHQTXIBVQRAO-AWQFTUOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-10(2)18-17(12-4-5-22-11(3)6-12)14-7-13(9-20)16(21)8-15(14)19(24)23-18/h4-10,20H,21H2,1-3H3,(H,23,24)/b20-9+.
What are the key properties of 7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one?
7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one has a molecular weight of 320.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 166783472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).