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

C34H40ClN3O6 — CID 58272603

IUPACtert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCNC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H40ClN3O6/c1-34(2,3)44-33(41)38-13-10-22(11-14-38)20-42-31-19-29-26(18-27(31)32(40)36-4)30(9-12-37-29)43-25-8-7-23(28(35)17-25)16-24(39)15-21-5-6-21/h7-9,12,17-19,21-22H,5-6,10-11,13-16,20H2,1-4H3,(H,36,40)
InChIKeyTUNRIMZROYEXAZ-UHFFFAOYSA-N
MW622.16 g/mol
LogP6.98
Rot. Bonds10

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

tert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 58272603) has the molecular formula C34H40ClN3O6 and a molecular weight of 622.16 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID58272603
Molecular FormulaC34H40ClN3O6
Molecular Weight622.16 g/mol
Exact Mass621.26
IUPAC Nametert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCNC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H40ClN3O6/c1-34(2,3)44-33(41)38-13-10-22(11-14-38)20-42-31-19-29-26(18-27(31)32(40)36-4)30(9-12-37-29)43-25-8-7-23(28(35)17-25)16-24(39)15-21-5-6-21/h7-9,12,17-19,21-22H,5-6,10-11,13-16,20H2,1-4H3,(H,36,40)
InChIKeyTUNRIMZROYEXAZ-UHFFFAOYSA-N
XLogP6.98
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.16
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 58272603) is tert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate is CNC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is TUNRIMZROYEXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O6/c1-34(2,3)44-33(41)38-13-10-22(11-14-38)20-42-31-19-29-26(18-27(31)32(40)36-4)30(9-12-37-29)43-25-8-7-23(28(35)17-25)16-24(39)15-21-5-6-21/h7-9,12,17-19,21-22H,5-6,10-11,13-16,20H2,1-4H3,(H,36,40).
What are the key properties of tert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 622.16 g/mol, XLogP of 6.98, 10 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-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58272603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).