2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C30H28N6O3 — CID 18690894

IUPAC2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccc(-c4nnn(Cc5ccccc5)n4)cc3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C30H28N6O3/c1-38-26-17-14-22(18-27(26)39-2)28-24-10-6-7-11-25(24)30(37)36(32-28)23-15-12-21(13-16-23)29-31-34-35(33-29)19-20-8-4-3-5-9-20/h3-9,12-18,24-25H,10-11,19H2,1-2H3
InChIKeyIBNSOYQJSDETNI-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.74
Rot. Bonds7

About 2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 18690894) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID18690894
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccc(-c4nnn(Cc5ccccc5)n4)cc3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C30H28N6O3/c1-38-26-17-14-22(18-27(26)39-2)28-24-10-6-7-11-25(24)30(37)36(32-28)23-15-12-21(13-16-23)29-31-34-35(33-29)19-20-8-4-3-5-9-20/h3-9,12-18,24-25H,10-11,19H2,1-2H3
InChIKeyIBNSOYQJSDETNI-UHFFFAOYSA-N
XLogP4.74
TPSA94.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 18690894) is 2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(c3ccc(-c4nnn(Cc5ccccc5)n4)cc3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is IBNSOYQJSDETNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-38-26-17-14-22(18-27(26)39-2)28-24-10-6-7-11-25(24)30(37)36(32-28)23-15-12-21(13-16-23)29-31-34-35(33-29)19-20-8-4-3-5-9-20/h3-9,12-18,24-25H,10-11,19H2,1-2H3.
What are the key properties of 2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 520.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 18690894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).