ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate

C26H34N4O3 — CID 70862739

IUPACethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(C)Cc1cn2c(C(=O)NCC34CC5CC6CC(C3)C6(C5)C4)cccc2n1
InChIInChI=1S/C26H34N4O3/c1-3-33-23(31)14-29(2)12-20-13-30-21(5-4-6-22(30)28-20)24(32)27-16-25-9-17-7-18-8-19(11-25)26(18,10-17)15-25/h4-6,13,17-19H,3,7-12,14-16H2,1-2H3,(H,27,32)
InChIKeyOLEODIILLXFKAE-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.28
Rot. Bonds8

About ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate

ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate (PubChem CID 70862739) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate
PubChem CID70862739
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nameethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(C)Cc1cn2c(C(=O)NCC34CC5CC6CC(C3)C6(C5)C4)cccc2n1
InChIInChI=1S/C26H34N4O3/c1-3-33-23(31)14-29(2)12-20-13-30-21(5-4-6-22(30)28-20)24(32)27-16-25-9-17-7-18-8-19(11-25)26(18,10-17)15-25/h4-6,13,17-19H,3,7-12,14-16H2,1-2H3,(H,27,32)
InChIKeyOLEODIILLXFKAE-UHFFFAOYSA-N
XLogP3.28
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate (CID 70862739) is ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate is CCOC(=O)CN(C)Cc1cn2c(C(=O)NCC34CC5CC6CC(C3)C6(C5)C4)cccc2n1.
What is the InChIKey of ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate?
The InChIKey is OLEODIILLXFKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-3-33-23(31)14-29(2)12-20-13-30-21(5-4-6-22(30)28-20)24(32)27-16-25-9-17-7-18-8-19(11-25)26(18,10-17)15-25/h4-6,13,17-19H,3,7-12,14-16H2,1-2H3,(H,27,32).
What are the key properties of ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate?
ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate has a molecular weight of 450.58 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[[5-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate is sourced from PubChem (CID 70862739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).