(6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile

C37H34N4O9 — CID 160699464

IUPAC(6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile
SMILESC.CCC#N.CCc1nc(-c2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3.Nc1cc2c(cc1C(=O)c1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C18H14N2O4.C15H11NO5.C3H5N.CH4/c1-2-17-19-12-7-16-15(23-9-24-16)6-11(12)18(20-17)10-3-4-13-14(5-10)22-8-21-13;16-10-5-14-13(20-7-21-14)4-9(10)15(17)8-1-2-11-12(3-8)19-6-18-11;1-2-3-4;/h3-7H,2,8-9H2,1H3;1-5H,6-7,16H2;2H2,1H3;1H4
InChIKeyRQKSZSJHWCBAKT-UHFFFAOYSA-N
MW678.70 g/mol
LogP6.83
Rot. Bonds4

About (6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile

(6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile (PubChem CID 160699464) has the molecular formula C37H34N4O9 and a molecular weight of 678.70 g/mol. Its IUPAC name is (6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile.

Molecular Properties

Compound Name(6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile
PubChem CID160699464
Molecular FormulaC37H34N4O9
Molecular Weight678.70 g/mol
Exact Mass678.23
IUPAC Name(6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile
SMILESC.CCC#N.CCc1nc(-c2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3.Nc1cc2c(cc1C(=O)c1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C18H14N2O4.C15H11NO5.C3H5N.CH4/c1-2-17-19-12-7-16-15(23-9-24-16)6-11(12)18(20-17)10-3-4-13-14(5-10)22-8-21-13;16-10-5-14-13(20-7-21-14)4-9(10)15(17)8-1-2-11-12(3-8)19-6-18-11;1-2-3-4;/h3-7H,2,8-9H2,1H3;1-5H,6-7,16H2;2H2,1H3;1H4
InChIKeyRQKSZSJHWCBAKT-UHFFFAOYSA-N
XLogP6.83
TPSA166.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.70
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile?
The IUPAC name of (6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile (CID 160699464) is (6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile.
What is the SMILES notation for (6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile?
The canonical SMILES for (6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile is C.CCC#N.CCc1nc(-c2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3.Nc1cc2c(cc1C(=O)c1ccc3c(c1)OCO3)OCO2.
What is the InChIKey of (6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile?
The InChIKey is RQKSZSJHWCBAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4.C15H11NO5.C3H5N.CH4/c1-2-17-19-12-7-16-15(23-9-24-16)6-11(12)18(20-17)10-3-4-13-14(5-10)22-8-21-13;16-10-5-14-13(20-7-21-14)4-9(10)15(17)8-1-2-11-12(3-8)19-6-18-11;1-2-3-4;/h3-7H,2,8-9H2,1H3;1-5H,6-7,16H2;2H2,1H3;1H4.
What are the key properties of (6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile?
(6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile has a molecular weight of 678.70 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-1,3-benzodioxol-5-yl)-(1,3-benzodioxol-5-yl)methanone;8-(1,3-benzodioxol-5-yl)-6-ethyl-[1,3]dioxolo[4,5-g]quinazoline;methane;propanenitrile is sourced from PubChem (CID 160699464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).