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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Related Compounds

Ethyl 2-(4-methylphenyl)-alpha-oxoimidazo(1,2-a)pyridine-3-acetate
CID 4962038
2-[4-[4-[2-[(4-Propan-2-ylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695738
N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide
CID 118732118
Benzyl 4-[[(2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl)amino]methyl]benzoate
CID 127031630
N,3,5-trimethyl-4-[7-methyl-3-[(4-propanoylmorpholin-2-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 168282658
(6-Amino-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-acetic acid ethyl ester
CID 10541904
Ethyl 2-(6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl)acetate
CID 9818080
Ethyl 2-oxo-2-(2-phenylimidazo[1,2-a]pyridin-3-yl)acetate
CID 5115064
(6-Methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-acetic acid butyl ester
CID 10567857
(6-Methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-acetic acid ethyl ester
CID 10589885
2-[4-[4-[2-(Benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695867
2-[4-[4-[2-[(2-Methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695926

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).