2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

C22H27N3O4 — CID 139928818

IUPAC2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCC(C)Oc1nc2c(OCC3CCCCCC3)cccn2c1C=C(C#N)C(=O)O
InChIInChI=1S/C22H27N3O4/c1-15(2)29-21-18(12-17(13-23)22(26)27)25-11-7-10-19(20(25)24-21)28-14-16-8-5-3-4-6-9-16/h7,10-12,15-16H,3-6,8-9,14H2,1-2H3,(H,26,27)
InChIKeyLERNKORYWXVNDH-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.46
Rot. Bonds7

About 2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (PubChem CID 139928818) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
PubChem CID139928818
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCC(C)Oc1nc2c(OCC3CCCCCC3)cccn2c1C=C(C#N)C(=O)O
InChIInChI=1S/C22H27N3O4/c1-15(2)29-21-18(12-17(13-23)22(26)27)25-11-7-10-19(20(25)24-21)28-14-16-8-5-3-4-6-9-16/h7,10-12,15-16H,3-6,8-9,14H2,1-2H3,(H,26,27)
InChIKeyLERNKORYWXVNDH-UHFFFAOYSA-N
XLogP4.46
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (CID 139928818) is 2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is CC(C)Oc1nc2c(OCC3CCCCCC3)cccn2c1C=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is LERNKORYWXVNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15(2)29-21-18(12-17(13-23)22(26)27)25-11-7-10-19(20(25)24-21)28-14-16-8-5-3-4-6-9-16/h7,10-12,15-16H,3-6,8-9,14H2,1-2H3,(H,26,27).
What are the key properties of 2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 397.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 139928818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).