ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate

C24H27ClN4O4 — CID 26283409

IUPACethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN1CCC(C(=O)OCC)CC1
InChIInChI=1S/C24H27ClN4O4/c1-3-32-23(30)16-8-11-28(12-9-16)15-22-19(24(31)33-4-2)14-27-29(22)21-7-10-26-20-13-17(25)5-6-18(20)21/h5-7,10,13-14,16H,3-4,8-9,11-12,15H2,1-2H3
InChIKeyMIPOFWPGKHZTCU-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.03
Rot. Bonds7

About ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 26283409) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate
PubChem CID26283409
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Nameethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN1CCC(C(=O)OCC)CC1
InChIInChI=1S/C24H27ClN4O4/c1-3-32-23(30)16-8-11-28(12-9-16)15-22-19(24(31)33-4-2)14-27-29(22)21-7-10-26-20-13-17(25)5-6-18(20)21/h5-7,10,13-14,16H,3-4,8-9,11-12,15H2,1-2H3
InChIKeyMIPOFWPGKHZTCU-UHFFFAOYSA-N
XLogP4.03
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate (CID 26283409) is ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate is CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate?
The InChIKey is MIPOFWPGKHZTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-3-32-23(30)16-8-11-28(12-9-16)15-22-19(24(31)33-4-2)14-27-29(22)21-7-10-26-20-13-17(25)5-6-18(20)21/h5-7,10,13-14,16H,3-4,8-9,11-12,15H2,1-2H3.
What are the key properties of ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 470.96 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(7-chloroquinolin-4-yl)-4-ethoxycarbonylpyrazol-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 26283409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).