4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide

C20H23N7O4 — CID 71710712

IUPAC4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide
SMILESCOc1c2c(cc3c1C(C1=NNNN1c1ccc(C(=O)NN)cc1)N(C)CC3)OCO2
InChIInChI=1S/C20H23N7O4/c1-26-8-7-12-9-14-17(31-10-30-14)18(29-2)15(12)16(26)19-23-24-25-27(19)13-5-3-11(4-6-13)20(28)22-21/h3-6,9,16,24-25H,7-8,10,21H2,1-2H3,(H,22,28)
InChIKeyIDTXKAXBGUPYMZ-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.40
Rot. Bonds4

About 4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide

4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide (PubChem CID 71710712) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide.

Molecular Properties

Compound Name4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide
PubChem CID71710712
Molecular FormulaC20H23N7O4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide
SMILESCOc1c2c(cc3c1C(C1=NNNN1c1ccc(C(=O)NN)cc1)N(C)CC3)OCO2
InChIInChI=1S/C20H23N7O4/c1-26-8-7-12-9-14-17(31-10-30-14)18(29-2)15(12)16(26)19-23-24-25-27(19)13-5-3-11(4-6-13)20(28)22-21/h3-6,9,16,24-25H,7-8,10,21H2,1-2H3,(H,22,28)
InChIKeyIDTXKAXBGUPYMZ-UHFFFAOYSA-N
XLogP0.40
TPSA125.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide?
The IUPAC name of 4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide (CID 71710712) is 4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide.
What is the SMILES notation for 4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide?
The canonical SMILES for 4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide is COc1c2c(cc3c1C(C1=NNNN1c1ccc(C(=O)NN)cc1)N(C)CC3)OCO2.
What is the InChIKey of 4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide?
The InChIKey is IDTXKAXBGUPYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O4/c1-26-8-7-12-9-14-17(31-10-30-14)18(29-2)15(12)16(26)19-23-24-25-27(19)13-5-3-11(4-6-13)20(28)22-21/h3-6,9,16,24-25H,7-8,10,21H2,1-2H3,(H,22,28).
What are the key properties of 4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide?
4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide has a molecular weight of 425.45 g/mol, XLogP of 0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2,3-dihydrotetrazol-1-yl]benzohydrazide is sourced from PubChem (CID 71710712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).