4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide

C35H45N3O5 — CID 10326035

IUPAC4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCCCOc1ccc(C(N)=O)cc1
InChIInChI=1S/C35H45N3O5/c1-41-31-21-18-26(24-32(31)43-23-11-5-4-10-22-42-28-19-16-25(17-20-28)34(36)39)33-29-14-8-9-15-30(29)35(40)38(37-33)27-12-6-2-3-7-13-27/h8-9,16-21,24,27,29-30H,2-7,10-15,22-23H2,1H3,(H2,36,39)
InChIKeyHRXLYMCUTJFRLZ-UHFFFAOYSA-N
MW587.76 g/mol
LogP6.66
Rot. Bonds13

About 4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide

4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide (PubChem CID 10326035) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is 4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide.

Molecular Properties

Compound Name4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide
PubChem CID10326035
Molecular FormulaC35H45N3O5
Molecular Weight587.76 g/mol
Exact Mass587.34
IUPAC Name4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCCCOc1ccc(C(N)=O)cc1
InChIInChI=1S/C35H45N3O5/c1-41-31-21-18-26(24-32(31)43-23-11-5-4-10-22-42-28-19-16-25(17-20-28)34(36)39)33-29-14-8-9-15-30(29)35(40)38(37-33)27-12-6-2-3-7-13-27/h8-9,16-21,24,27,29-30H,2-7,10-15,22-23H2,1H3,(H2,36,39)
InChIKeyHRXLYMCUTJFRLZ-UHFFFAOYSA-N
XLogP6.66
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide?
The IUPAC name of 4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide (CID 10326035) is 4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide.
What is the SMILES notation for 4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide?
The canonical SMILES for 4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCCCOc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide?
The InChIKey is HRXLYMCUTJFRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-41-31-21-18-26(24-32(31)43-23-11-5-4-10-22-42-28-19-16-25(17-20-28)34(36)39)33-29-14-8-9-15-30(29)35(40)38(37-33)27-12-6-2-3-7-13-27/h8-9,16-21,24,27,29-30H,2-7,10-15,22-23H2,1H3,(H2,36,39).
What are the key properties of 4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide?
4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide has a molecular weight of 587.76 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide is sourced from PubChem (CID 10326035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).