tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate

C33H37F2N3O4 — CID 69182757

IUPACtert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
SMILESCOc1ccc2nccc(CC[C@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@H](CC#N)O3)c2c1
InChIInChI=1S/C33H37F2N3O4/c1-33(2,3)42-32(39)38(19-5-6-23-20-24(34)8-12-28(23)35)30-14-11-25(41-31(30)15-17-36)9-7-22-16-18-37-29-13-10-26(40-4)21-27(22)29/h5-6,8,10,12-13,16,18,20-21,25,30-31H,7,9,11,14-15,19H2,1-4H3/b6-5+/t25-,30+,31-/m0/s1
InChIKeyKALOGDKGWJTGOY-ODNDLVEJSA-N
MW577.67 g/mol
LogP7.23
Rot. Bonds9

About tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate

tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate (PubChem CID 69182757) has the molecular formula C33H37F2N3O4 and a molecular weight of 577.67 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
PubChem CID69182757
Molecular FormulaC33H37F2N3O4
Molecular Weight577.67 g/mol
Exact Mass577.28
IUPAC Nametert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
SMILESCOc1ccc2nccc(CC[C@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@H](CC#N)O3)c2c1
InChIInChI=1S/C33H37F2N3O4/c1-33(2,3)42-32(39)38(19-5-6-23-20-24(34)8-12-28(23)35)30-14-11-25(41-31(30)15-17-36)9-7-22-16-18-37-29-13-10-26(40-4)21-27(22)29/h5-6,8,10,12-13,16,18,20-21,25,30-31H,7,9,11,14-15,19H2,1-4H3/b6-5+/t25-,30+,31-/m0/s1
InChIKeyKALOGDKGWJTGOY-ODNDLVEJSA-N
XLogP7.23
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate
CID 69182759
tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
CID 88546190
tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate
CID 87729471
2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid
CID 69191912
tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
CID 141249134
2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride
CID 69184699
(2S)-3-[(2R,3R,6R)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-fluoroquinolin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67996907
(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide
CID 67996121
N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
CID 66921350
[1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl] N-[2-(2,5-difluorophenyl)ethenyl]carbamate
CID 68569352
(2R)-3-[(2R,3R,6R)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995398
(2S)-3-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995608

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate (CID 69182757) is tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate is COc1ccc2nccc(CC[C@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@H](CC#N)O3)c2c1.
What is the InChIKey of tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
The InChIKey is KALOGDKGWJTGOY-ODNDLVEJSA-N. The full InChI is InChI=1S/C33H37F2N3O4/c1-33(2,3)42-32(39)38(19-5-6-23-20-24(34)8-12-28(23)35)30-14-11-25(41-31(30)15-17-36)9-7-22-16-18-37-29-13-10-26(40-4)21-27(22)29/h5-6,8,10,12-13,16,18,20-21,25,30-31H,7,9,11,14-15,19H2,1-4H3/b6-5+/t25-,30+,31-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate has a molecular weight of 577.67 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 69182757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).