(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride

C24H27ClF2N4O3S — CID 91800759

IUPAC(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride
SMILESCOc1cc(F)c2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCS5)[C@@H](O)C3)c2c1.Cl
InChIInChI=1S/C24H26F2N4O3S.ClH/c1-32-15-7-17-16(19(26)10-29-24(17)18(25)8-15)2-4-30-5-3-20(21(31)12-30)28-9-14-6-23-22(11-27-14)33-13-34-23;/h6-8,10-11,20-21,28,31H,2-5,9,12-13H2,1H3;1H/t20-,21-;/m0./s1
InChIKeyOAZDGUYFVAWKEP-GUTACTQSSA-N
MW525.02 g/mol
LogP3.55
Rot. Bonds7

About (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride

(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride (PubChem CID 91800759) has the molecular formula C24H27ClF2N4O3S and a molecular weight of 525.02 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride
PubChem CID91800759
Molecular FormulaC24H27ClF2N4O3S
Molecular Weight525.02 g/mol
Exact Mass524.15
IUPAC Name(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride
SMILESCOc1cc(F)c2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCS5)[C@@H](O)C3)c2c1.Cl
InChIInChI=1S/C24H26F2N4O3S.ClH/c1-32-15-7-17-16(19(26)10-29-24(17)18(25)8-15)2-4-30-5-3-20(21(31)12-30)28-9-14-6-23-22(11-27-14)33-13-34-23;/h6-8,10-11,20-21,28,31H,2-5,9,12-13H2,1H3;1H/t20-,21-;/m0./s1
InChIKeyOAZDGUYFVAWKEP-GUTACTQSSA-N
XLogP3.55
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride (CID 91800759) is (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride is COc1cc(F)c2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCS5)[C@@H](O)C3)c2c1.Cl.
What is the InChIKey of (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride?
The InChIKey is OAZDGUYFVAWKEP-GUTACTQSSA-N. The full InChI is InChI=1S/C24H26F2N4O3S.ClH/c1-32-15-7-17-16(19(26)10-29-24(17)18(25)8-15)2-4-30-5-3-20(21(31)12-30)28-9-14-6-23-22(11-27-14)33-13-34-23;/h6-8,10-11,20-21,28,31H,2-5,9,12-13H2,1H3;1H/t20-,21-;/m0./s1.
What are the key properties of (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride?
(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride has a molecular weight of 525.02 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol;hydrochloride is sourced from PubChem (CID 91800759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).