7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine

C18H15N5O2 — CID 44531722

IUPAC7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESNc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H15N5O2/c19-17-16-11-5-6-23(13(11)3-2-12(16)21-18(20)22-17)8-10-1-4-14-15(7-10)25-9-24-14/h1-7H,8-9H2,(H4,19,20,21,22)
InChIKeyQDGPJDFXLIQWGU-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.53
Rot. Bonds2

About 7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine

7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine (PubChem CID 44531722) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
PubChem CID44531722
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESNc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H15N5O2/c19-17-16-11-5-6-23(13(11)3-2-12(16)21-18(20)22-17)8-10-1-4-14-15(7-10)25-9-24-14/h1-7H,8-9H2,(H4,19,20,21,22)
InChIKeyQDGPJDFXLIQWGU-UHFFFAOYSA-N
XLogP2.53
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine (CID 44531722) is 7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine is Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine?
The InChIKey is QDGPJDFXLIQWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c19-17-16-11-5-6-23(13(11)3-2-12(16)21-18(20)22-17)8-10-1-4-14-15(7-10)25-9-24-14/h1-7H,8-9H2,(H4,19,20,21,22).
What are the key properties of 7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine?
7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine has a molecular weight of 333.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine is sourced from PubChem (CID 44531722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).