6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

C21H24N6O2 — CID 157038840

IUPAC6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3C(C)C)n1)C2=O
InChIInChI=1S/C21H24N6O2/c1-13(2)27-12-23-25-20(27)18-6-5-7-19(24-18)26-11-17-14(10-22-3)8-15(29-4)9-16(17)21(26)28/h5-9,12-13,22H,10-11H2,1-4H3
InChIKeyKXOBTITVHSJLAH-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.81
Rot. Bonds6

About 6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 157038840) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID157038840
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3C(C)C)n1)C2=O
InChIInChI=1S/C21H24N6O2/c1-13(2)27-12-23-25-20(27)18-6-5-7-19(24-18)26-11-17-14(10-22-3)8-15(29-4)9-16(17)21(26)28/h5-9,12-13,22H,10-11H2,1-4H3
InChIKeyKXOBTITVHSJLAH-UHFFFAOYSA-N
XLogP2.81
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 157038840) is 6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is CNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3C(C)C)n1)C2=O.
What is the InChIKey of 6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is KXOBTITVHSJLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-13(2)27-12-23-25-20(27)18-6-5-7-19(24-18)26-11-17-14(10-22-3)8-15(29-4)9-16(17)21(26)28/h5-9,12-13,22H,10-11H2,1-4H3.
What are the key properties of 6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 392.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 157038840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).