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

C27H31F2N3O3 — CID 25128906

IUPAC[8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol
SMILESCOc1ccc2c(CO)ccc(C[C@@H](N)[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CO3)c2n1
InChIInChI=1S/C27H31F2N3O3/c1-34-26-11-8-22-19(15-33)5-4-18(27(22)32-26)14-24(30)25-10-7-21(16-35-25)31-12-2-3-17-13-20(28)6-9-23(17)29/h2-6,8-9,11,13,21,24-25,31,33H,7,10,12,14-16,30H2,1H3/b3-2+/t21-,24-,25+/m1/s1
InChIKeyJPCHRSRMBCRUGO-YMCASGNYSA-N
MW483.56 g/mol
LogP3.73
Rot. Bonds9

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

[8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol (PubChem CID 25128906) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is [8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol.

Molecular Properties

Compound Name[8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol
PubChem CID25128906
Molecular FormulaC27H31F2N3O3
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name[8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol
SMILESCOc1ccc2c(CO)ccc(C[C@@H](N)[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CO3)c2n1
InChIInChI=1S/C27H31F2N3O3/c1-34-26-11-8-22-19(15-33)5-4-18(27(22)32-26)14-24(30)25-10-7-21(16-35-25)31-12-2-3-17-13-20(28)6-9-23(17)29/h2-6,8-9,11,13,21,24-25,31,33H,7,10,12,14-16,30H2,1H3/b3-2+/t21-,24-,25+/m1/s1
InChIKeyJPCHRSRMBCRUGO-YMCASGNYSA-N
XLogP3.73
TPSA89.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol?
The IUPAC name of [8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol (CID 25128906) is [8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol.
What is the SMILES notation for [8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol?
The canonical SMILES for [8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol is COc1ccc2c(CO)ccc(C[C@@H](N)[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CO3)c2n1.
What is the InChIKey of [8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol?
The InChIKey is JPCHRSRMBCRUGO-YMCASGNYSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-34-26-11-8-22-19(15-33)5-4-18(27(22)32-26)14-24(30)25-10-7-21(16-35-25)31-12-2-3-17-13-20(28)6-9-23(17)29/h2-6,8-9,11,13,21,24-25,31,33H,7,10,12,14-16,30H2,1H3/b3-2+/t21-,24-,25+/m1/s1.
What are the key properties of [8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol?
[8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol has a molecular weight of 483.56 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2R)-2-amino-2-[(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinolin-5-yl]methanol is sourced from PubChem (CID 25128906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).