[8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol

C28H33F2N3O2 — CID 24997640

IUPAC[8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol
SMILESCOc1ccc2c(CO)ccc(C[C@@H](N)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C28H33F2N3O2/c1-35-27-13-11-24-21(17-34)5-4-20(28(24)33-27)16-26(31)18-6-9-23(10-7-18)32-14-2-3-19-15-22(29)8-12-25(19)30/h2-5,8,11-13,15,18,23,26,32,34H,6-7,9-10,14,16-17,31H2,1H3/b3-2+/t18?,23?,26-/m1/s1
InChIKeyFWANCVZOSOBMQN-PYNFFMFSSA-N
MW481.59 g/mol
LogP4.75
Rot. Bonds9

About [8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol

[8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol (PubChem CID 24997640) has the molecular formula C28H33F2N3O2 and a molecular weight of 481.59 g/mol. Its IUPAC name is [8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol.

Molecular Properties

Compound Name[8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol
PubChem CID24997640
Molecular FormulaC28H33F2N3O2
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name[8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol
SMILESCOc1ccc2c(CO)ccc(C[C@@H](N)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C28H33F2N3O2/c1-35-27-13-11-24-21(17-34)5-4-20(28(24)33-27)16-26(31)18-6-9-23(10-7-18)32-14-2-3-19-15-22(29)8-12-25(19)30/h2-5,8,11-13,15,18,23,26,32,34H,6-7,9-10,14,16-17,31H2,1H3/b3-2+/t18?,23?,26-/m1/s1
InChIKeyFWANCVZOSOBMQN-PYNFFMFSSA-N
XLogP4.75
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol?
The IUPAC name of [8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol (CID 24997640) is [8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol.
What is the SMILES notation for [8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol?
The canonical SMILES for [8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol is COc1ccc2c(CO)ccc(C[C@@H](N)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1.
What is the InChIKey of [8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol?
The InChIKey is FWANCVZOSOBMQN-PYNFFMFSSA-N. The full InChI is InChI=1S/C28H33F2N3O2/c1-35-27-13-11-24-21(17-34)5-4-20(28(24)33-27)16-26(31)18-6-9-23(10-7-18)32-14-2-3-19-15-22(29)8-12-25(19)30/h2-5,8,11-13,15,18,23,26,32,34H,6-7,9-10,14,16-17,31H2,1H3/b3-2+/t18?,23?,26-/m1/s1.
What are the key properties of [8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol?
[8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol has a molecular weight of 481.59 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]ethyl]-2-methoxyquinolin-5-yl]methanol is sourced from PubChem (CID 24997640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).