tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate

C32H38ClN3O6 — CID 58272464

IUPACtert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C32H38ClN3O6/c1-6-22(37)15-21-7-8-23(16-26(21)33)41-28-9-12-35-27-18-29(25(17-24(27)28)30(38)34-5)40-19-20-10-13-36(14-11-20)31(39)42-32(2,3)4/h7-9,12,16-18,20H,6,10-11,13-15,19H2,1-5H3,(H,34,38)
InChIKeyZWVJPVFPZJDHRS-UHFFFAOYSA-N
MW596.12 g/mol
LogP6.59
Rot. Bonds9

About tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 58272464) has the molecular formula C32H38ClN3O6 and a molecular weight of 596.12 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID58272464
Molecular FormulaC32H38ClN3O6
Molecular Weight596.12 g/mol
Exact Mass595.24
IUPAC Nametert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C32H38ClN3O6/c1-6-22(37)15-21-7-8-23(16-26(21)33)41-28-9-12-35-27-18-29(25(17-24(27)28)30(38)34-5)40-19-20-10-13-36(14-11-20)31(39)42-32(2,3)4/h7-9,12,16-18,20H,6,10-11,13-15,19H2,1-5H3,(H,34,38)
InChIKeyZWVJPVFPZJDHRS-UHFFFAOYSA-N
XLogP6.59
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.12
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 58272202
tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 58272947
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 11591781
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
CID 58272228
N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide
CID 58272638
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-ethyl-7-methylquinoline-6-carboxamide
CID 58272742
tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58931123
tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 67203610
tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 22936305
4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 16735411
1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
CID 58272819
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 58272464) is tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate is CCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)NC)cc23)cc1Cl.
What is the InChIKey of tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is ZWVJPVFPZJDHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6/c1-6-22(37)15-21-7-8-23(16-26(21)33)41-28-9-12-35-27-18-29(25(17-24(27)28)30(38)34-5)40-19-20-10-13-36(14-11-20)31(39)42-32(2,3)4/h7-9,12,16-18,20H,6,10-11,13-15,19H2,1-5H3,(H,34,38).
What are the key properties of tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 596.12 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58272464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).