tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate

C32H36ClN5O5 — CID 22936305

IUPACtert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
SMILESCC(Oc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C#N)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H36ClN5O5/c1-19(20-10-13-38(14-11-20)31(40)43-32(2,3)4)41-29-17-27-24(15-21(29)18-34)28(9-12-35-27)42-23-7-8-26(25(33)16-23)37-30(39)36-22-5-6-22/h7-9,12,15-17,19-20,22H,5-6,10-11,13-14H2,1-4H3,(H2,36,37,39)
InChIKeyQRHDQDHCZZRHEH-UHFFFAOYSA-N
MW606.12 g/mol
LogP7.25
Rot. Bonds7

About tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 22936305) has the molecular formula C32H36ClN5O5 and a molecular weight of 606.12 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
PubChem CID22936305
Molecular FormulaC32H36ClN5O5
Molecular Weight606.12 g/mol
Exact Mass605.24
IUPAC Nametert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
SMILESCC(Oc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C#N)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H36ClN5O5/c1-19(20-10-13-38(14-11-20)31(40)43-32(2,3)4)41-29-17-27-24(15-21(29)18-34)28(9-12-35-27)42-23-7-8-26(25(33)16-23)37-30(39)36-22-5-6-22/h7-9,12,15-17,19-20,22H,5-6,10-11,13-14H2,1-4H3,(H2,36,37,39)
InChIKeyQRHDQDHCZZRHEH-UHFFFAOYSA-N
XLogP7.25
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.12
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 67203610
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156540249
1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 22936258
1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea
CID 86591483
2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 67204229
1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 58931034
1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea
CID 11592341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate (CID 22936305) is tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate is CC(Oc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C#N)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is QRHDQDHCZZRHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O5/c1-19(20-10-13-38(14-11-20)31(40)43-32(2,3)4)41-29-17-27-24(15-21(29)18-34)28(9-12-35-27)42-23-7-8-26(25(33)16-23)37-30(39)36-22-5-6-22/h7-9,12,15-17,19-20,22H,5-6,10-11,13-14H2,1-4H3,(H2,36,37,39).
What are the key properties of tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 606.12 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 22936305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).