4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C21H26N4O2 — CID 166176001

IUPAC4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCc1ccc(Oc2cncc(C3CCC4C(=O)NNC(CN)C4C3)c2)cc1
InChIInChI=1S/C21H26N4O2/c1-13-2-5-16(6-3-13)27-17-8-15(11-23-12-17)14-4-7-18-19(9-14)20(10-22)24-25-21(18)26/h2-3,5-6,8,11-12,14,18-20,24H,4,7,9-10,22H2,1H3,(H,25,26)
InChIKeyKJLLZIIYULCWOZ-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.64
Rot. Bonds4

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

4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 166176001) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID166176001
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCc1ccc(Oc2cncc(C3CCC4C(=O)NNC(CN)C4C3)c2)cc1
InChIInChI=1S/C21H26N4O2/c1-13-2-5-16(6-3-13)27-17-8-15(11-23-12-17)14-4-7-18-19(9-14)20(10-22)24-25-21(18)26/h2-3,5-6,8,11-12,14,18-20,24H,4,7,9-10,22H2,1H3,(H,25,26)
InChIKeyKJLLZIIYULCWOZ-UHFFFAOYSA-N
XLogP2.64
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 166176001) is 4-(aminomethyl)-6-[5-(4-methylphenoxy)-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-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is Cc1ccc(Oc2cncc(C3CCC4C(=O)NNC(CN)C4C3)c2)cc1.
What is the InChIKey of 4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is KJLLZIIYULCWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13-2-5-16(6-3-13)27-17-8-15(11-23-12-17)14-4-7-18-19(9-14)20(10-22)24-25-21(18)26/h2-3,5-6,8,11-12,14,18-20,24H,4,7,9-10,22H2,1H3,(H,25,26).
What are the key properties of 4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 366.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-[5-(4-methylphenoxy)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 166176001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).