4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide

C29H34ClN3O4 — CID 58272246

IUPAC4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
SMILESCCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C29H34ClN3O4/c1-4-5-21(34)14-20-6-7-22(15-25(20)30)37-27-8-11-32-26-17-28(24(16-23(26)27)29(35)31-2)36-18-19-9-12-33(3)13-10-19/h6-8,11,15-17,19H,4-5,9-10,12-14,18H2,1-3H3,(H,31,35)
InChIKeyLIQAYBCXJFNACZ-UHFFFAOYSA-N
MW524.06 g/mol
LogP5.67
Rot. Bonds10

About 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide

4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide (PubChem CID 58272246) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
PubChem CID58272246
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC Name4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
SMILESCCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C29H34ClN3O4/c1-4-5-21(34)14-20-6-7-22(15-25(20)30)37-27-8-11-32-26-17-28(24(16-23(26)27)29(35)31-2)36-18-19-9-12-33(3)13-10-19/h6-8,11,15-17,19H,4-5,9-10,12-14,18H2,1-3H3,(H,31,35)
InChIKeyLIQAYBCXJFNACZ-UHFFFAOYSA-N
XLogP5.67
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide (CID 58272246) is 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide is CCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The InChIKey is LIQAYBCXJFNACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4/c1-4-5-21(34)14-20-6-7-22(15-25(20)30)37-27-8-11-32-26-17-28(24(16-23(26)27)29(35)31-2)36-18-19-9-12-33(3)13-10-19/h6-8,11,15-17,19H,4-5,9-10,12-14,18H2,1-3H3,(H,31,35).
What are the key properties of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide has a molecular weight of 524.06 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide is sourced from PubChem (CID 58272246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).