4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide

C30H27ClN2O4 — CID 58272228

IUPAC4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCc1ccccc1
InChIInChI=1S/C30H27ClN2O4/c1-32-30(35)25-16-24-27(17-29(25)36-18-20-5-3-2-4-6-20)33-12-11-28(24)37-23-10-9-21(26(31)15-23)14-22(34)13-19-7-8-19/h2-6,9-12,15-17,19H,7-8,13-14,18H2,1H3,(H,32,35)
InChIKeyJTXYNSQKJAKXNE-UHFFFAOYSA-N
MW515.01 g/mol
LogP6.53
Rot. Bonds10

About 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide

4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide (PubChem CID 58272228) has the molecular formula C30H27ClN2O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
PubChem CID58272228
Molecular FormulaC30H27ClN2O4
Molecular Weight515.01 g/mol
Exact Mass514.17
IUPAC Name4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCc1ccccc1
InChIInChI=1S/C30H27ClN2O4/c1-32-30(35)25-16-24-27(17-29(25)36-18-20-5-3-2-4-6-20)33-12-11-28(24)37-23-10-9-21(26(31)15-23)14-22(34)13-19-7-8-19/h2-6,9-12,15-17,19H,7-8,13-14,18H2,1H3,(H,32,35)
InChIKeyJTXYNSQKJAKXNE-UHFFFAOYSA-N
XLogP6.53
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-ethyl-7-methylquinoline-6-carboxamide
CID 58272742
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-methyl-N-pyridin-2-ylquinoline-6-carboxamide
CID 58272647
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(1,3-dihydroxypropan-2-yl)-7-methylquinoline-6-carboxamide
CID 58272388
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide
CID 58272184
6-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxy-N-methylnaphthalene-1-carboxamide
CID 67276786
tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58272464
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide
CID 161228347
4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 58272202
N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide
CID 58272638
N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide
CID 58272929
4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide
CID 22936328
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 58272663

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide (CID 58272228) is 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCc1ccccc1.
What is the InChIKey of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
The InChIKey is JTXYNSQKJAKXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O4/c1-32-30(35)25-16-24-27(17-29(25)36-18-20-5-3-2-4-6-20)33-12-11-28(24)37-23-10-9-21(26(31)15-23)14-22(34)13-19-7-8-19/h2-6,9-12,15-17,19H,7-8,13-14,18H2,1H3,(H,32,35).
What are the key properties of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide is sourced from PubChem (CID 58272228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).