tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate

C33H35N5O5 — CID 58931123

IUPACtert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cc2c(Oc3ccc4c(ccn4C(=O)NC4CC4)c3)ccnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H35N5O5/c1-33(2,3)43-32(40)37-14-10-21(11-15-37)20-41-30-19-26-25(18-27(30)34-4)29(9-13-35-26)42-24-7-8-28-22(17-24)12-16-38(28)31(39)36-23-5-6-23/h7-9,12-13,16-19,21,23H,5-6,10-11,14-15,20H2,1-3H3,(H,36,39)
InChIKeyFCDKWCYURFIEAL-UHFFFAOYSA-N
MW581.67 g/mol
LogP7.28
Rot. Bonds6

About tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 58931123) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID58931123
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Nametert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cc2c(Oc3ccc4c(ccn4C(=O)NC4CC4)c3)ccnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H35N5O5/c1-33(2,3)43-32(40)37-14-10-21(11-15-37)20-41-30-19-26-25(18-27(30)34-4)29(9-13-35-26)42-24-7-8-28-22(17-24)12-16-38(28)31(39)36-23-5-6-23/h7-9,12-13,16-19,21,23H,5-6,10-11,14-15,20H2,1-3H3,(H,36,39)
InChIKeyFCDKWCYURFIEAL-UHFFFAOYSA-N
XLogP7.28
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide
CID 58930928
5-[6-cyano-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-N-cyclopropylindole-1-carboxamide
CID 67202393
tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 58272947
1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931266
tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58272464
tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 67203610
5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-cyclopropylindole-1-carboxamide
CID 58930818
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]quinoline-4-carboxylate
CID 176864084
tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 22936305
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 90315211
1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 58931034
5-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyindole-1-carboxylic acid
CID 68668381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 58931123) is tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate is [C-]#[N+]c1cc2c(Oc3ccc4c(ccn4C(=O)NC4CC4)c3)ccnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is FCDKWCYURFIEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-33(2,3)43-32(40)37-14-10-21(11-15-37)20-41-30-19-26-25(18-27(30)34-4)29(9-13-35-26)42-24-7-8-28-22(17-24)12-16-38(28)31(39)36-23-5-6-23/h7-9,12-13,16-19,21,23H,5-6,10-11,14-15,20H2,1-3H3,(H,36,39).
What are the key properties of tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 581.67 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58931123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).