ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate

C25H25ClN4O2 — CID 164596724

IUPACethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2c(Cl)nc3ccccc3c2n1Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C25H25ClN4O2/c1-2-32-25(31)24-28-21-22(19-10-3-4-11-20(19)27-23(21)26)30(24)16-18-9-7-8-17(14-18)15-29-12-5-6-13-29/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3
InChIKeyHDTYIOXTRNHOQM-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.06
Rot. Bonds6

About ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate

ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate (PubChem CID 164596724) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate
PubChem CID164596724
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Nameethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2c(Cl)nc3ccccc3c2n1Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C25H25ClN4O2/c1-2-32-25(31)24-28-21-22(19-10-3-4-11-20(19)27-23(21)26)30(24)16-18-9-7-8-17(14-18)15-29-12-5-6-13-29/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3
InChIKeyHDTYIOXTRNHOQM-UHFFFAOYSA-N
XLogP5.06
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate?
The IUPAC name of ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate (CID 164596724) is ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate is CCOC(=O)c1nc2c(Cl)nc3ccccc3c2n1Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate?
The InChIKey is HDTYIOXTRNHOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-2-32-25(31)24-28-21-22(19-10-3-4-11-20(19)27-23(21)26)30(24)16-18-9-7-8-17(14-18)15-29-12-5-6-13-29/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3.
What are the key properties of ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate?
ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate is sourced from PubChem (CID 164596724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).