(1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol

C25H28FN3O5 — CID 146550035

IUPAC(1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c([C@@H](O)CC3OCC(NCc4cc5c(cn4)OCCC5)CO3)c2c1
InChIInChI=1S/C25H28FN3O5/c1-31-18-4-5-21-19(8-18)25(20(26)11-29-21)22(30)9-24-33-13-17(14-34-24)27-10-16-7-15-3-2-6-32-23(15)12-28-16/h4-5,7-8,11-12,17,22,24,27,30H,2-3,6,9-10,13-14H2,1H3/t17?,22-,24?/m0/s1
InChIKeyUGAZPSFESGAUEB-NZAVSEOKSA-N
MW469.51 g/mol
LogP3.06
Rot. Bonds7

About (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol

(1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol (PubChem CID 146550035) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
PubChem CID146550035
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name(1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c([C@@H](O)CC3OCC(NCc4cc5c(cn4)OCCC5)CO3)c2c1
InChIInChI=1S/C25H28FN3O5/c1-31-18-4-5-21-19(8-18)25(20(26)11-29-21)22(30)9-24-33-13-17(14-34-24)27-10-16-7-15-3-2-6-32-23(15)12-28-16/h4-5,7-8,11-12,17,22,24,27,30H,2-3,6,9-10,13-14H2,1H3/t17?,22-,24?/m0/s1
InChIKeyUGAZPSFESGAUEB-NZAVSEOKSA-N
XLogP3.06
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol 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

1-[2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]ethyl]-7-methoxyquinoxalin-2-one
CID 146503177
(1S)-2-(5-amino-1,3-dioxan-2-yl)-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 146550272
(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 164626621
3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal
CID 145147650
4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-ol
CID 10414943
(1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 164628477
(1S)-2,2-dideuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 88545619
2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 46235706
tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate
CID 67366628
(S)-(3-fluoro-6-methoxyquinolin-4-yl)-[(1S)-1-methyl-2-methylidenecyclopropyl]methanol
CID 132521149
(1S)-2-[(2S,5R,6S)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(hydroxymethyl)oxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 24783377
(3-fluoro-6-methoxyquinolin-4-yl)-(1-methyl-2-methylidenecyclobutyl)methanol
CID 132565965

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol (CID 146550035) is (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol is COc1ccc2ncc(F)c([C@@H](O)CC3OCC(NCc4cc5c(cn4)OCCC5)CO3)c2c1.
What is the InChIKey of (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The InChIKey is UGAZPSFESGAUEB-NZAVSEOKSA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-31-18-4-5-21-19(8-18)25(20(26)11-29-21)22(30)9-24-33-13-17(14-34-24)27-10-16-7-15-3-2-6-32-23(15)12-28-16/h4-5,7-8,11-12,17,22,24,27,30H,2-3,6,9-10,13-14H2,1H3/t17?,22-,24?/m0/s1.
What are the key properties of (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
(1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol has a molecular weight of 469.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 146550035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).