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

C30H36ClN3O4 — CID 58272535

IUPAC4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
SMILESCCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NCC)cc23)cc1Cl
InChIInChI=1S/C30H36ClN3O4/c1-4-6-22(35)15-21-7-8-23(16-26(21)31)38-28-9-12-33-27-18-29(25(17-24(27)28)30(36)32-5-2)37-19-20-10-13-34(3)14-11-20/h7-9,12,16-18,20H,4-6,10-11,13-15,19H2,1-3H3,(H,32,36)
InChIKeyARHDXPJVIPWEOO-UHFFFAOYSA-N
MW538.09 g/mol
LogP6.06
Rot. Bonds11

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

4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide (PubChem CID 58272535) has the molecular formula C30H36ClN3O4 and a molecular weight of 538.09 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
PubChem CID58272535
Molecular FormulaC30H36ClN3O4
Molecular Weight538.09 g/mol
Exact Mass537.24
IUPAC Name4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
SMILESCCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NCC)cc23)cc1Cl
InChIInChI=1S/C30H36ClN3O4/c1-4-6-22(35)15-21-7-8-23(16-26(21)31)38-28-9-12-33-27-18-29(25(17-24(27)28)30(36)32-5-2)37-19-20-10-13-34(3)14-11-20/h7-9,12,16-18,20H,4-6,10-11,13-15,19H2,1-3H3,(H,32,36)
InChIKeyARHDXPJVIPWEOO-UHFFFAOYSA-N
XLogP6.06
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide (CID 58272535) is 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide is CCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NCC)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The InChIKey is ARHDXPJVIPWEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4/c1-4-6-22(35)15-21-7-8-23(16-26(21)31)38-28-9-12-33-27-18-29(25(17-24(27)28)30(36)32-5-2)37-19-20-10-13-34(3)14-11-20/h7-9,12,16-18,20H,4-6,10-11,13-15,19H2,1-3H3,(H,32,36).
What are the key properties of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide has a molecular weight of 538.09 g/mol, XLogP of 6.06, 11 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-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide is sourced from PubChem (CID 58272535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).