2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one

C21H19N3O2 — CID 71459675

IUPAC2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one
SMILESCc1nc2c(ccc3c(=O)cc(-c4ccc(N5CCCC5)cc4)oc32)[nH]1
InChIInChI=1S/C21H19N3O2/c1-13-22-17-9-8-16-18(25)12-19(26-21(16)20(17)23-13)14-4-6-15(7-5-14)24-10-2-3-11-24/h4-9,12H,2-3,10-11H2,1H3,(H,22,23)
InChIKeyVMFCUJZXEWDIAQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.24
Rot. Bonds2

About 2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one

2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one (PubChem CID 71459675) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one.

Molecular Properties

Compound Name2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one
PubChem CID71459675
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one
SMILESCc1nc2c(ccc3c(=O)cc(-c4ccc(N5CCCC5)cc4)oc32)[nH]1
InChIInChI=1S/C21H19N3O2/c1-13-22-17-9-8-16-18(25)12-19(26-21(16)20(17)23-13)14-4-6-15(7-5-14)24-10-2-3-11-24/h4-9,12H,2-3,10-11H2,1H3,(H,22,23)
InChIKeyVMFCUJZXEWDIAQ-UHFFFAOYSA-N
XLogP4.24
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one?
The IUPAC name of 2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one (CID 71459675) is 2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one.
What is the SMILES notation for 2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one?
The canonical SMILES for 2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one is Cc1nc2c(ccc3c(=O)cc(-c4ccc(N5CCCC5)cc4)oc32)[nH]1.
What is the InChIKey of 2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one?
The InChIKey is VMFCUJZXEWDIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-13-22-17-9-8-16-18(25)12-19(26-21(16)20(17)23-13)14-4-6-15(7-5-14)24-10-2-3-11-24/h4-9,12H,2-3,10-11H2,1H3,(H,22,23).
What are the key properties of 2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one?
2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one has a molecular weight of 345.40 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(4-pyrrolidin-1-ylphenyl)-3H-pyrano[2,3-e]benzimidazol-6-one is sourced from PubChem (CID 71459675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).