propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate

C25H24ClN5O3 — CID 126753708

IUPACpropyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccnc5[nH]ccc45)nc3c2)CC1
InChIInChI=1S/C25H24ClN5O3/c1-2-13-34-25(33)31-11-9-30(10-12-31)24(32)16-3-4-19-20(26)15-22(29-21(19)14-16)17-5-7-27-23-18(17)6-8-28-23/h3-8,14-15H,2,9-13H2,1H3,(H,27,28)
InChIKeyAJIVWMSDUQQXBW-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.74
Rot. Bonds4

About propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate

propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 126753708) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID126753708
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Namepropyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccnc5[nH]ccc45)nc3c2)CC1
InChIInChI=1S/C25H24ClN5O3/c1-2-13-34-25(33)31-11-9-30(10-12-31)24(32)16-3-4-19-20(26)15-22(29-21(19)14-16)17-5-7-27-23-18(17)6-8-28-23/h3-8,14-15H,2,9-13H2,1H3,(H,27,28)
InChIKeyAJIVWMSDUQQXBW-UHFFFAOYSA-N
XLogP4.74
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate (CID 126753708) is propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccnc5[nH]ccc45)nc3c2)CC1.
What is the InChIKey of propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is AJIVWMSDUQQXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-2-13-34-25(33)31-11-9-30(10-12-31)24(32)16-3-4-19-20(26)15-22(29-21(19)14-16)17-5-7-27-23-18(17)6-8-28-23/h3-8,14-15H,2,9-13H2,1H3,(H,27,28).
What are the key properties of propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?
propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 477.95 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 126753708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).