2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C24H29ClN6O3 — CID 156729231

IUPAC2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3cc(N4CCN(C)CC4)ncc3Cl)ccc21
InChIInChI=1S/C24H29ClN6O3/c1-4-31-20-6-5-17(11-16(20)12-21(24(31)33)34-15-23(32)26-2)28-19-13-22(27-14-18(19)25)30-9-7-29(3)8-10-30/h5-6,11-14H,4,7-10,15H2,1-3H3,(H,26,32)(H,27,28)
InChIKeyGTOVUQGMKFTQKM-UHFFFAOYSA-N
MW484.99 g/mol
LogP2.69
Rot. Bonds7

About 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 156729231) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID156729231
Molecular FormulaC24H29ClN6O3
Molecular Weight484.99 g/mol
Exact Mass484.20
IUPAC Name2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3cc(N4CCN(C)CC4)ncc3Cl)ccc21
InChIInChI=1S/C24H29ClN6O3/c1-4-31-20-6-5-17(11-16(20)12-21(24(31)33)34-15-23(32)26-2)28-19-13-22(27-14-18(19)25)30-9-7-29(3)8-10-30/h5-6,11-14H,4,7-10,15H2,1-3H3,(H,26,32)(H,27,28)
InChIKeyGTOVUQGMKFTQKM-UHFFFAOYSA-N
XLogP2.69
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 156729231) is 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3cc(N4CCN(C)CC4)ncc3Cl)ccc21.
What is the InChIKey of 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is GTOVUQGMKFTQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3/c1-4-31-20-6-5-17(11-16(20)12-21(24(31)33)34-15-23(32)26-2)28-19-13-22(27-14-18(19)25)30-9-7-29(3)8-10-30/h5-6,11-14H,4,7-10,15H2,1-3H3,(H,26,32)(H,27,28).
What are the key properties of 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 484.99 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1-ethyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 156729231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).