2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C26H34N2O3 — CID 11122701

IUPAC2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCC1CC1
InChIInChI=1S/C26H34N2O3/c1-30-23-15-14-19(16-24(23)31-17-18-12-13-18)25-21-10-6-7-11-22(21)26(29)28(27-25)20-8-4-2-3-5-9-20/h6-7,14-16,18,20-22H,2-5,8-13,17H2,1H3
InChIKeyBQXOJMGGMXNMBL-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.34
Rot. Bonds6

About 2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 11122701) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID11122701
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCC1CC1
InChIInChI=1S/C26H34N2O3/c1-30-23-15-14-19(16-24(23)31-17-18-12-13-18)25-21-10-6-7-11-22(21)26(29)28(27-25)20-8-4-2-3-5-9-20/h6-7,14-16,18,20-22H,2-5,8-13,17H2,1H3
InChIKeyBQXOJMGGMXNMBL-UHFFFAOYSA-N
XLogP5.34
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
CID 9827600
2-(5-Bromo-pentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 22337167
4-(3,4-Dimethoxy-phenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 22337182
Phthalazinone, 22
CID 44143472
2-Cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10068486
2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10432384
2-(2-Adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10938708
2-Cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11058378
2-Cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11089927
2-Cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11824398
cis-(-)-4-(3,4-Dimethoxyphenyl)-2-[4-(morpholinomethyl)benzyl]-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000774
cis-4-(3,4-Dimethoxyphenyl)-2-[2-(morpholinomethyl)benzyl]-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000950

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 11122701) is 2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCC1CC1.
What is the InChIKey of 2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is BQXOJMGGMXNMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-30-23-15-14-19(16-24(23)31-17-18-12-13-18)25-21-10-6-7-11-22(21)26(29)28(27-25)20-8-4-2-3-5-9-20/h6-7,14-16,18,20-22H,2-5,8-13,17H2,1H3.
What are the key properties of 2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 422.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 11122701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).