2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium

C20H24N5O3+ — CID 146012343

IUPAC2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium
SMILESC[NH+](C)CCOc1cc(-c2cnc3c(c2)CCCO3)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C20H23N5O3/c1-25(2)5-7-27-15-9-14(17-18(24-11-23-17)16(15)19(21)26)13-8-12-4-3-6-28-20(12)22-10-13/h8-11H,3-7H2,1-2H3,(H2,21,26)(H,23,24)/p+1
InChIKeyIJRYAAARUAZFRM-UHFFFAOYSA-O
MW382.44 g/mol
LogP0.57
Rot. Bonds6

About 2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium

2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium (PubChem CID 146012343) has the molecular formula C20H24N5O3+ and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium
PubChem CID146012343
Molecular FormulaC20H24N5O3+
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium
SMILESC[NH+](C)CCOc1cc(-c2cnc3c(c2)CCCO3)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C20H23N5O3/c1-25(2)5-7-27-15-9-14(17-18(24-11-23-17)16(15)19(21)26)13-8-12-4-3-6-28-20(12)22-10-13/h8-11H,3-7H2,1-2H3,(H2,21,26)(H,23,24)/p+1
InChIKeyIJRYAAARUAZFRM-UHFFFAOYSA-O
XLogP0.57
TPSA107.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium?
The IUPAC name of 2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium (CID 146012343) is 2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium?
The canonical SMILES for 2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium is C[NH+](C)CCOc1cc(-c2cnc3c(c2)CCCO3)c2nc[nH]c2c1C(N)=O.
What is the InChIKey of 2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium?
The InChIKey is IJRYAAARUAZFRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N5O3/c1-25(2)5-7-27-15-9-14(17-18(24-11-23-17)16(15)19(21)26)13-8-12-4-3-6-28-20(12)22-10-13/h8-11H,3-7H2,1-2H3,(H2,21,26)(H,23,24)/p+1.
What are the key properties of 2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium?
2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium has a molecular weight of 382.44 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carbamoyl-7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium is sourced from PubChem (CID 146012343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).