1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone

C28H32ClN5O6 — CID 42629926

IUPAC1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)cnc5c4OCO5)ccnc3c2)CC1
InChIInChI=1S/C28H32ClN5O6/c1-18(35)34-8-6-33(7-9-34)10-13-37-20-14-23-25(24(15-20)40-19-3-11-36-12-4-19)22(2-5-30-23)32-26-21(29)16-31-28-27(26)38-17-39-28/h2,5,14-16,19H,3-4,6-13,17H2,1H3,(H,30,31,32)
InChIKeyQAAXPXLUFXQOPQ-UHFFFAOYSA-N
MW570.05 g/mol
LogP3.86
Rot. Bonds8

About 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone

1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone (PubChem CID 42629926) has the molecular formula C28H32ClN5O6 and a molecular weight of 570.05 g/mol. Its IUPAC name is 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
PubChem CID42629926
Molecular FormulaC28H32ClN5O6
Molecular Weight570.05 g/mol
Exact Mass569.20
IUPAC Name1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)cnc5c4OCO5)ccnc3c2)CC1
InChIInChI=1S/C28H32ClN5O6/c1-18(35)34-8-6-33(7-9-34)10-13-37-20-14-23-25(24(15-20)40-19-3-11-36-12-4-19)22(2-5-30-23)32-26-21(29)16-31-28-27(26)38-17-39-28/h2,5,14-16,19H,3-4,6-13,17H2,1H3,(H,30,31,32)
InChIKeyQAAXPXLUFXQOPQ-UHFFFAOYSA-N
XLogP3.86
TPSA107.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.05
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone (CID 42629926) is 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)cnc5c4OCO5)ccnc3c2)CC1.
What is the InChIKey of 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
The InChIKey is QAAXPXLUFXQOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O6/c1-18(35)34-8-6-33(7-9-34)10-13-37-20-14-23-25(24(15-20)40-19-3-11-36-12-4-19)22(2-5-30-23)32-26-21(29)16-31-28-27(26)38-17-39-28/h2,5,14-16,19H,3-4,6-13,17H2,1H3,(H,30,31,32).
What are the key properties of 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone has a molecular weight of 570.05 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42629926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).