8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide

C20H22N4O3 — CID 5039877

IUPAC8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide
SMILESCCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3
InChIInChI=1S/C20H22N4O3/c1-3-8-22-20(25)24-12(2)15-9-17-18(27-11-26-17)10-16(15)19(23-24)13-4-6-14(21)7-5-13/h4-7,9-10,12H,3,8,11,21H2,1-2H3,(H,22,25)
InChIKeyOFUDZKKOKPGXOH-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.25
Rot. Bonds3

About 8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide

8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide (PubChem CID 5039877) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide.

Molecular Properties

Compound Name8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide
PubChem CID5039877
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide
SMILESCCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3
InChIInChI=1S/C20H22N4O3/c1-3-8-22-20(25)24-12(2)15-9-17-18(27-11-26-17)10-16(15)19(23-24)13-4-6-14(21)7-5-13/h4-7,9-10,12H,3,8,11,21H2,1-2H3,(H,22,25)
InChIKeyOFUDZKKOKPGXOH-UHFFFAOYSA-N
XLogP3.25
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide?
The IUPAC name of 8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide (CID 5039877) is 8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide.
What is the SMILES notation for 8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide?
The canonical SMILES for 8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide is CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3.
What is the InChIKey of 8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide?
The InChIKey is OFUDZKKOKPGXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-8-22-20(25)24-12(2)15-9-17-18(27-11-26-17)10-16(15)19(23-24)13-4-6-14(21)7-5-13/h4-7,9-10,12H,3,8,11,21H2,1-2H3,(H,22,25).
What are the key properties of 8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide?
8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide is sourced from PubChem (CID 5039877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).