(8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C27H25ClN4O2 — CID 2965658

IUPAC(8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)CC1
InChIInChI=1S/C27H25ClN4O2/c1-2-34-25-11-4-3-10-24(25)31-13-15-32(16-14-31)27(33)21-17-23(19-7-6-12-29-18-19)30-26-20(21)8-5-9-22(26)28/h3-12,17-18H,2,13-16H2,1H3
InChIKeyOJOJIHANLCBLCH-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.31
Rot. Bonds5

About (8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

(8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 2965658) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is (8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID2965658
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name(8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)CC1
InChIInChI=1S/C27H25ClN4O2/c1-2-34-25-11-4-3-10-24(25)31-13-15-32(16-14-31)27(33)21-17-23(19-7-6-12-29-18-19)30-26-20(21)8-5-9-22(26)28/h3-12,17-18H,2,13-16H2,1H3
InChIKeyOJOJIHANLCBLCH-UHFFFAOYSA-N
XLogP5.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 2965658) is (8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)CC1.
What is the InChIKey of (8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is OJOJIHANLCBLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-2-34-25-11-4-3-10-24(25)31-13-15-32(16-14-31)27(33)21-17-23(19-7-6-12-29-18-19)30-26-20(21)8-5-9-22(26)28/h3-12,17-18H,2,13-16H2,1H3.
What are the key properties of (8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
(8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 472.98 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2965658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).