6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid

C16H22N4O3 — CID 21273448

IUPAC6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid
SMILESC=C(C)n1c(=O)n(CCCCCCNC(=O)O)c2cnccc21
InChIInChI=1S/C16H22N4O3/c1-12(2)20-13-7-9-17-11-14(13)19(16(20)23)10-6-4-3-5-8-18-15(21)22/h7,9,11,18H,1,3-6,8,10H2,2H3,(H,21,22)
InChIKeyVEKUINLQXIBSDN-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.52
Rot. Bonds8

About 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid

6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid (PubChem CID 21273448) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid.

Molecular Properties

Compound Name6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid
PubChem CID21273448
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid
SMILESC=C(C)n1c(=O)n(CCCCCCNC(=O)O)c2cnccc21
InChIInChI=1S/C16H22N4O3/c1-12(2)20-13-7-9-17-11-14(13)19(16(20)23)10-6-4-3-5-8-18-15(21)22/h7,9,11,18H,1,3-6,8,10H2,2H3,(H,21,22)
InChIKeyVEKUINLQXIBSDN-UHFFFAOYSA-N
XLogP2.52
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid?
The IUPAC name of 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid (CID 21273448) is 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid.
What is the SMILES notation for 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid?
The canonical SMILES for 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid is C=C(C)n1c(=O)n(CCCCCCNC(=O)O)c2cnccc21.
What is the InChIKey of 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid?
The InChIKey is VEKUINLQXIBSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12(2)20-13-7-9-17-11-14(13)19(16(20)23)10-6-4-3-5-8-18-15(21)22/h7,9,11,18H,1,3-6,8,10H2,2H3,(H,21,22).
What are the key properties of 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid?
6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid has a molecular weight of 318.38 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)hexylcarbamic acid is sourced from PubChem (CID 21273448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).