1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one

C21H19N5O — CID 159853229

IUPAC1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2nc3c(-c4c(C)ccc5c4C=NC5)cncc3[nH]2)C1
InChIInChI=1S/C21H19N5O/c1-3-18(27)26-10-14(11-26)21-24-17-9-23-8-16(20(17)25-21)19-12(2)4-5-13-6-22-7-15(13)19/h3-5,7-9,14H,1,6,10-11H2,2H3,(H,24,25)
InChIKeyNQEZAAUSZMFKFY-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.98
Rot. Bonds3

About 1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 159853229) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID159853229
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2nc3c(-c4c(C)ccc5c4C=NC5)cncc3[nH]2)C1
InChIInChI=1S/C21H19N5O/c1-3-18(27)26-10-14(11-26)21-24-17-9-23-8-16(20(17)25-21)19-12(2)4-5-13-6-22-7-15(13)19/h3-5,7-9,14H,1,6,10-11H2,2H3,(H,24,25)
InChIKeyNQEZAAUSZMFKFY-UHFFFAOYSA-N
XLogP2.98
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one (CID 159853229) is 1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2nc3c(-c4c(C)ccc5c4C=NC5)cncc3[nH]2)C1.
What is the InChIKey of 1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is NQEZAAUSZMFKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-3-18(27)26-10-14(11-26)21-24-17-9-23-8-16(20(17)25-21)19-12(2)4-5-13-6-22-7-15(13)19/h3-5,7-9,14H,1,6,10-11H2,2H3,(H,24,25).
What are the key properties of 1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 357.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(5-methyl-1H-isoindol-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159853229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).