[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid

C21H22ClIN4O4 — CID 135335365

IUPAC[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)O)CC4I)cc3n2)cc1Cl
InChIInChI=1S/C21H22ClIN4O4/c1-30-17-10-18(31-2)15(22)9-14(17)16-11-26-5-4-13(8-20(26)25-16)27-6-3-12(7-19(27)23)24-21(28)29/h4-5,8-12,19,24H,3,6-7H2,1-2H3,(H,28,29)
InChIKeyMPAOVVORZIHTBC-UHFFFAOYSA-N
MW556.79 g/mol
LogP4.67
Rot. Bonds5

About [1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid

[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid (PubChem CID 135335365) has the molecular formula C21H22ClIN4O4 and a molecular weight of 556.79 g/mol. Its IUPAC name is [1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid
PubChem CID135335365
Molecular FormulaC21H22ClIN4O4
Molecular Weight556.79 g/mol
Exact Mass556.04
IUPAC Name[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)O)CC4I)cc3n2)cc1Cl
InChIInChI=1S/C21H22ClIN4O4/c1-30-17-10-18(31-2)15(22)9-14(17)16-11-26-5-4-13(8-20(26)25-16)27-6-3-12(7-19(27)23)24-21(28)29/h4-5,8-12,19,24H,3,6-7H2,1-2H3,(H,28,29)
InChIKeyMPAOVVORZIHTBC-UHFFFAOYSA-N
XLogP4.67
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.79
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid?
The IUPAC name of [1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid (CID 135335365) is [1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid is COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)O)CC4I)cc3n2)cc1Cl.
What is the InChIKey of [1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid?
The InChIKey is MPAOVVORZIHTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClIN4O4/c1-30-17-10-18(31-2)15(22)9-14(17)16-11-26-5-4-13(8-20(26)25-16)27-6-3-12(7-19(27)23)24-21(28)29/h4-5,8-12,19,24H,3,6-7H2,1-2H3,(H,28,29).
What are the key properties of [1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid?
[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid has a molecular weight of 556.79 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid is sourced from PubChem (CID 135335365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).