ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate

C29H30Cl2N4O3 — CID 143685722

IUPACethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)C(Cc1ccccn1)c1cn2c(C(=O)NCC(CC(C)Cl)c3ccc(Cl)cc3)cccc2n1
InChIInChI=1S/C29H30Cl2N4O3/c1-3-38-29(37)24(16-23-7-4-5-14-32-23)25-18-35-26(8-6-9-27(35)34-25)28(36)33-17-21(15-19(2)30)20-10-12-22(31)13-11-20/h4-14,18-19,21,24H,3,15-17H2,1-2H3,(H,33,36)
InChIKeyCKJRLCNUOILTMW-UHFFFAOYSA-N
MW553.49 g/mol
LogP5.80
Rot. Bonds11

About ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate

ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate (PubChem CID 143685722) has the molecular formula C29H30Cl2N4O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate
PubChem CID143685722
Molecular FormulaC29H30Cl2N4O3
Molecular Weight553.49 g/mol
Exact Mass552.17
IUPAC Nameethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)C(Cc1ccccn1)c1cn2c(C(=O)NCC(CC(C)Cl)c3ccc(Cl)cc3)cccc2n1
InChIInChI=1S/C29H30Cl2N4O3/c1-3-38-29(37)24(16-23-7-4-5-14-32-23)25-18-35-26(8-6-9-27(35)34-25)28(36)33-17-21(15-19(2)30)20-10-12-22(31)13-11-20/h4-14,18-19,21,24H,3,15-17H2,1-2H3,(H,33,36)
InChIKeyCKJRLCNUOILTMW-UHFFFAOYSA-N
XLogP5.80
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate?
The IUPAC name of ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate (CID 143685722) is ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate?
The canonical SMILES for ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate is CCOC(=O)C(Cc1ccccn1)c1cn2c(C(=O)NCC(CC(C)Cl)c3ccc(Cl)cc3)cccc2n1.
What is the InChIKey of ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate?
The InChIKey is CKJRLCNUOILTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O3/c1-3-38-29(37)24(16-23-7-4-5-14-32-23)25-18-35-26(8-6-9-27(35)34-25)28(36)33-17-21(15-19(2)30)20-10-12-22(31)13-11-20/h4-14,18-19,21,24H,3,15-17H2,1-2H3,(H,33,36).
What are the key properties of ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate?
ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate has a molecular weight of 553.49 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[4-chloro-2-(4-chlorophenyl)pentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 143685722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).