ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate

C30H35N3O3 — CID 59451891

IUPACethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1cn2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccc2n1
InChIInChI=1S/C30H35N3O3/c1-2-36-29(35)24(14-20-7-4-3-5-8-20)25-18-33-26(9-6-10-27(33)32-25)28(34)31-19-30-15-21-11-22(16-30)13-23(12-21)17-30/h3-10,18,21-24H,2,11-17,19H2,1H3,(H,31,34)
InChIKeyPHIOFGWTTFVQCI-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.17
Rot. Bonds8

About ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate

ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate (PubChem CID 59451891) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate
PubChem CID59451891
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Nameethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1cn2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccc2n1
InChIInChI=1S/C30H35N3O3/c1-2-36-29(35)24(14-20-7-4-3-5-8-20)25-18-33-26(9-6-10-27(33)32-25)28(34)31-19-30-15-21-11-22(16-30)13-23(12-21)17-30/h3-10,18,21-24H,2,11-17,19H2,1H3,(H,31,34)
InChIKeyPHIOFGWTTFVQCI-UHFFFAOYSA-N
XLogP5.17
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate (CID 59451891) is ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)c1cn2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccc2n1.
What is the InChIKey of ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate?
The InChIKey is PHIOFGWTTFVQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-2-36-29(35)24(14-20-7-4-3-5-8-20)25-18-33-26(9-6-10-27(33)32-25)28(34)31-19-30-15-21-11-22(16-30)13-23(12-21)17-30/h3-10,18,21-24H,2,11-17,19H2,1H3,(H,31,34).
What are the key properties of ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate?
ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate has a molecular weight of 485.63 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(1-adamantylmethylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 59451891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).