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

C23H25N5O2 — CID 166176022

IUPAC4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESNCC1NNC(=O)C2CCC(c3cncc(Oc4cccc5cccnc45)c3)CC12
InChIInChI=1S/C23H25N5O2/c24-11-20-19-10-15(6-7-18(19)23(29)28-27-20)16-9-17(13-25-12-16)30-21-5-1-3-14-4-2-8-26-22(14)21/h1-5,8-9,12-13,15,18-20,27H,6-7,10-11,24H2,(H,28,29)
InChIKeyBWPQXRSUPMJHEW-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.88
Rot. Bonds4

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

4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 166176022) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID166176022
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESNCC1NNC(=O)C2CCC(c3cncc(Oc4cccc5cccnc45)c3)CC12
InChIInChI=1S/C23H25N5O2/c24-11-20-19-10-15(6-7-18(19)23(29)28-27-20)16-9-17(13-25-12-16)30-21-5-1-3-14-4-2-8-26-22(14)21/h1-5,8-9,12-13,15,18-20,27H,6-7,10-11,24H2,(H,28,29)
InChIKeyBWPQXRSUPMJHEW-UHFFFAOYSA-N
XLogP2.88
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.88
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-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 166176022) is 4-(aminomethyl)-6-(5-quinolin-8-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-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is NCC1NNC(=O)C2CCC(c3cncc(Oc4cccc5cccnc45)c3)CC12.
What is the InChIKey of 4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is BWPQXRSUPMJHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c24-11-20-19-10-15(6-7-18(19)23(29)28-27-20)16-9-17(13-25-12-16)30-21-5-1-3-14-4-2-8-26-22(14)21/h1-5,8-9,12-13,15,18-20,27H,6-7,10-11,24H2,(H,28,29).
What are the key properties of 4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 403.49 g/mol, XLogP of 2.88, 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-quinolin-8-yloxy-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 166176022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).