4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C19H23N5O2 — CID 166175993

IUPAC4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESNCC1NNC(=O)C2CCC(c3cncc(Oc4ccncc4)c3)CC12
InChIInChI=1S/C19H23N5O2/c20-9-18-17-8-12(1-2-16(17)19(25)24-23-18)13-7-15(11-22-10-13)26-14-3-5-21-6-4-14/h3-7,10-12,16-18,23H,1-2,8-9,20H2,(H,24,25)
InChIKeyMGDPJKSMYPXZSW-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.73
Rot. Bonds4

About 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 166175993) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID166175993
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESNCC1NNC(=O)C2CCC(c3cncc(Oc4ccncc4)c3)CC12
InChIInChI=1S/C19H23N5O2/c20-9-18-17-8-12(1-2-16(17)19(25)24-23-18)13-7-15(11-22-10-13)26-14-3-5-21-6-4-14/h3-7,10-12,16-18,23H,1-2,8-9,20H2,(H,24,25)
InChIKeyMGDPJKSMYPXZSW-UHFFFAOYSA-N
XLogP1.73
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 166175993) is 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is NCC1NNC(=O)C2CCC(c3cncc(Oc4ccncc4)c3)CC12.
What is the InChIKey of 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is MGDPJKSMYPXZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c20-9-18-17-8-12(1-2-16(17)19(25)24-23-18)13-7-15(11-22-10-13)26-14-3-5-21-6-4-14/h3-7,10-12,16-18,23H,1-2,8-9,20H2,(H,24,25).
What are the key properties of 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 353.43 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-(5-pyridin-4-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 166175993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).