2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C34H44N2O4 — CID 10896876

IUPAC2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCCCOc1ccccc1
InChIInChI=1S/C34H44N2O4/c1-38-31-22-21-26(25-32(31)40-24-14-5-4-13-23-39-28-17-9-6-10-18-28)33-29-19-11-12-20-30(29)34(37)36(35-33)27-15-7-2-3-8-16-27/h6,9-12,17-18,21-22,25,27,29-30H,2-5,7-8,13-16,19-20,23-24H2,1H3
InChIKeyLSQPGJAKGOVZCJ-UHFFFAOYSA-N
MW544.74 g/mol
LogP7.56
Rot. Bonds12

About 2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 10896876) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID10896876
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC Name2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCCCOc1ccccc1
InChIInChI=1S/C34H44N2O4/c1-38-31-22-21-26(25-32(31)40-24-14-5-4-13-23-39-28-17-9-6-10-18-28)33-29-19-11-12-20-30(29)34(37)36(35-33)27-15-7-2-3-8-16-27/h6,9-12,17-18,21-22,25,27,29-30H,2-5,7-8,13-16,19-20,23-24H2,1H3
InChIKeyLSQPGJAKGOVZCJ-UHFFFAOYSA-N
XLogP7.56
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 10896876) is 2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCCCOc1ccccc1.
What is the InChIKey of 2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is LSQPGJAKGOVZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-38-31-22-21-26(25-32(31)40-24-14-5-4-13-23-39-28-17-9-6-10-18-28)33-29-19-11-12-20-30(29)34(37)36(35-33)27-15-7-2-3-8-16-27/h6,9-12,17-18,21-22,25,27,29-30H,2-5,7-8,13-16,19-20,23-24H2,1H3.
What are the key properties of 2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 544.74 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4-[4-methoxy-3-(6-phenoxyhexoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 10896876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).