methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate

C25H32ClN5O4 — CID 135335308

IUPACmethyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1
InChIInChI=1S/C25H32ClN5O4/c1-28(2)7-5-13-35-22-16-23(33-3)20(26)15-19(22)21-17-31-8-6-18(14-24(31)27-21)29-9-11-30(12-10-29)25(32)34-4/h6,8,14-17H,5,7,9-13H2,1-4H3
InChIKeyIYNARNKGELEXNV-UHFFFAOYSA-N
MW502.02 g/mol
LogP3.88
Rot. Bonds8

About methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate

methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate (PubChem CID 135335308) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 g/mol. Its IUPAC name is methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
PubChem CID135335308
Molecular FormulaC25H32ClN5O4
Molecular Weight502.02 g/mol
Exact Mass501.21
IUPAC Namemethyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1
InChIInChI=1S/C25H32ClN5O4/c1-28(2)7-5-13-35-22-16-23(33-3)20(26)15-19(22)21-17-31-8-6-18(14-24(31)27-21)29-9-11-30(12-10-29)25(32)34-4/h6,8,14-17H,5,7,9-13H2,1-4H3
InChIKeyIYNARNKGELEXNV-UHFFFAOYSA-N
XLogP3.88
TPSA71.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate (CID 135335308) is methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1.
What is the InChIKey of methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
The InChIKey is IYNARNKGELEXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O4/c1-28(2)7-5-13-35-22-16-23(33-3)20(26)15-19(22)21-17-31-8-6-18(14-24(31)27-21)29-9-11-30(12-10-29)25(32)34-4/h6,8,14-17H,5,7,9-13H2,1-4H3.
What are the key properties of methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate has a molecular weight of 502.02 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-chloro-2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135335308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).