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

C28H32ClN3O4 — CID 58272626

IUPAC4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
SMILESCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C28H32ClN3O4/c1-4-20(33)13-19-5-6-21(14-24(19)29)36-26-7-10-31-25-16-27(23(15-22(25)26)28(34)30-2)35-17-18-8-11-32(3)12-9-18/h5-7,10,14-16,18H,4,8-9,11-13,17H2,1-3H3,(H,30,34)
InChIKeyMQYUYIAMPNSNIS-UHFFFAOYSA-N
MW510.03 g/mol
LogP5.28
Rot. Bonds9

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

4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide (PubChem CID 58272626) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
PubChem CID58272626
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC Name4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
SMILESCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C28H32ClN3O4/c1-4-20(33)13-19-5-6-21(14-24(19)29)36-26-7-10-31-25-16-27(23(15-22(25)26)28(34)30-2)35-17-18-8-11-32(3)12-9-18/h5-7,10,14-16,18H,4,8-9,11-13,17H2,1-3H3,(H,30,34)
InChIKeyMQYUYIAMPNSNIS-UHFFFAOYSA-N
XLogP5.28
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-chloro-4-(2-oxobutyl)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-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide (CID 58272626) is 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide is CCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The InChIKey is MQYUYIAMPNSNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-4-20(33)13-19-5-6-21(14-24(19)29)36-26-7-10-31-25-16-27(23(15-22(25)26)28(34)30-2)35-17-18-8-11-32(3)12-9-18/h5-7,10,14-16,18H,4,8-9,11-13,17H2,1-3H3,(H,30,34).
What are the key properties of 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide has a molecular weight of 510.03 g/mol, XLogP of 5.28, 9 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-oxobutyl)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide is sourced from PubChem (CID 58272626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).