tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate

C38H49F2N3O6 — CID 67444070

IUPACtert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate
SMILESCOc1ccc2c(CO)ccc(C(CC3CCC(N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)CC3)NC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C38H49F2N3O6/c1-37(2,3)48-35(45)41-32(30-16-12-26(23-44)29-17-19-33(47-7)42-34(29)30)21-24-10-14-28(15-11-24)43(36(46)49-38(4,5)6)20-8-9-25-22-27(39)13-18-31(25)40/h8-9,12-13,16-19,22,24,28,32,44H,10-11,14-15,20-21,23H2,1-7H3,(H,41,45)/b9-8+
InChIKeyDOOSOPCMQFRORT-CMDGGOBGSA-N
MW681.82 g/mol
LogP8.48
Rot. Bonds10

About tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate

tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate (PubChem CID 67444070) has the molecular formula C38H49F2N3O6 and a molecular weight of 681.82 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate
PubChem CID67444070
Molecular FormulaC38H49F2N3O6
Molecular Weight681.82 g/mol
Exact Mass681.36
IUPAC Nametert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate
SMILESCOc1ccc2c(CO)ccc(C(CC3CCC(N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)CC3)NC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C38H49F2N3O6/c1-37(2,3)48-35(45)41-32(30-16-12-26(23-44)29-17-19-33(47-7)42-34(29)30)21-24-10-14-28(15-11-24)43(36(46)49-38(4,5)6)20-8-9-25-22-27(39)13-18-31(25)40/h8-9,12-13,16-19,22,24,28,32,44H,10-11,14-15,20-21,23H2,1-7H3,(H,41,45)/b9-8+
InChIKeyDOOSOPCMQFRORT-CMDGGOBGSA-N
XLogP8.48
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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]-[(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-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
CID 67443195
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
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-[(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
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
methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 68529498
tert-butyl N-[1-[2-(7-fluoro-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-4-yl]carbamate
CID 66971140
2-(7-fluoro-2-methoxyquinolin-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 158814860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate (CID 67444070) is tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate is COc1ccc2c(CO)ccc(C(CC3CCC(N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)CC3)NC(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate?
The InChIKey is DOOSOPCMQFRORT-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H49F2N3O6/c1-37(2,3)48-35(45)41-32(30-16-12-26(23-44)29-17-19-33(47-7)42-34(29)30)21-24-10-14-28(15-11-24)43(36(46)49-38(4,5)6)20-8-9-25-22-27(39)13-18-31(25)40/h8-9,12-13,16-19,22,24,28,32,44H,10-11,14-15,20-21,23H2,1-7H3,(H,41,45)/b9-8+.
What are the key properties of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate?
tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate has a molecular weight of 681.82 g/mol, XLogP of 8.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[4-[2-[5-(hydroxymethyl)-2-methoxyquinolin-8-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 67444070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).