4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C22H26N6O — CID 166176056

IUPAC4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCn1ncc(C2CCC3C(=O)NNC(CN)C3C2)c1-c1cccc2ccncc12
InChIInChI=1S/C22H26N6O/c1-28-21(15-4-2-3-13-7-8-24-11-18(13)15)19(12-25-28)14-5-6-16-17(9-14)20(10-23)26-27-22(16)29/h2-4,7-8,11-12,14,16-17,20,26H,5-6,9-10,23H2,1H3,(H,27,29)
InChIKeyZATJMJIPMXWKFB-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.10
Rot. Bonds3

About 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 166176056) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID166176056
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCn1ncc(C2CCC3C(=O)NNC(CN)C3C2)c1-c1cccc2ccncc12
InChIInChI=1S/C22H26N6O/c1-28-21(15-4-2-3-13-7-8-24-11-18(13)15)19(12-25-28)14-5-6-16-17(9-14)20(10-23)26-27-22(16)29/h2-4,7-8,11-12,14,16-17,20,26H,5-6,9-10,23H2,1H3,(H,27,29)
InChIKeyZATJMJIPMXWKFB-UHFFFAOYSA-N
XLogP2.10
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 166176056) is 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is Cn1ncc(C2CCC3C(=O)NNC(CN)C3C2)c1-c1cccc2ccncc12.
What is the InChIKey of 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is ZATJMJIPMXWKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-28-21(15-4-2-3-13-7-8-24-11-18(13)15)19(12-25-28)14-5-6-16-17(9-14)20(10-23)26-27-22(16)29/h2-4,7-8,11-12,14,16-17,20,26H,5-6,9-10,23H2,1H3,(H,27,29).
What are the key properties of 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 390.49 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-(5-isoquinolin-8-yl-1-methylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 166176056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).