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

C19H23N5O2 — CID 166175896

IUPAC4-(aminomethyl)-6-(5-pyridin-3-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESNCC1NNC(=O)C2CCC(c3cncc(Oc4cccnc4)c3)CC12
InChIInChI=1S/C19H23N5O2/c20-8-18-17-7-12(3-4-16(17)19(25)24-23-18)13-6-15(11-22-9-13)26-14-2-1-5-21-10-14/h1-2,5-6,9-12,16-18,23H,3-4,7-8,20H2,(H,24,25)
InChIKeyGSLATXPAUYVSHC-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.73
Rot. Bonds4

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

4-(aminomethyl)-6-(5-pyridin-3-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 166175896) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-(aminomethyl)-6-(5-pyridin-3-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-(5-pyridin-3-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID166175896
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name4-(aminomethyl)-6-(5-pyridin-3-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESNCC1NNC(=O)C2CCC(c3cncc(Oc4cccnc4)c3)CC12
InChIInChI=1S/C19H23N5O2/c20-8-18-17-7-12(3-4-16(17)19(25)24-23-18)13-6-15(11-22-9-13)26-14-2-1-5-21-10-14/h1-2,5-6,9-12,16-18,23H,3-4,7-8,20H2,(H,24,25)
InChIKeyGSLATXPAUYVSHC-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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-(5-pyridin-3-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-3-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 166175896) is 4-(aminomethyl)-6-(5-pyridin-3-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-3-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-3-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is NCC1NNC(=O)C2CCC(c3cncc(Oc4cccnc4)c3)CC12.
What is the InChIKey of 4-(aminomethyl)-6-(5-pyridin-3-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is GSLATXPAUYVSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c20-8-18-17-7-12(3-4-16(17)19(25)24-23-18)13-6-15(11-22-9-13)26-14-2-1-5-21-10-14/h1-2,5-6,9-12,16-18,23H,3-4,7-8,20H2,(H,24,25).
What are the key properties of 4-(aminomethyl)-6-(5-pyridin-3-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-(aminomethyl)-6-(5-pyridin-3-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-3-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 166175896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).