2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol

C28H30Cl2FN3O3 — CID 73055046

IUPAC2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)OC2(CC3)CCN(CCO)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C28H30Cl2FN3O3/c1-17(25-21(29)4-5-22(31)26(25)30)36-24-15-20(16-33-27(24)32)19-3-2-18-6-7-28(37-23(18)14-19)8-10-34(11-9-28)12-13-35/h2-5,14-17,35H,6-13H2,1H3,(H2,32,33)/t17-/m1/s1
InChIKeyYIPSXAKZXWFZNG-QGZVFWFLSA-N
MW546.47 g/mol
LogP6.07
Rot. Bonds6

About 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol

2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol (PubChem CID 73055046) has the molecular formula C28H30Cl2FN3O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol.

Molecular Properties

Compound Name2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol
PubChem CID73055046
Molecular FormulaC28H30Cl2FN3O3
Molecular Weight546.47 g/mol
Exact Mass545.16
IUPAC Name2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)OC2(CC3)CCN(CCO)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C28H30Cl2FN3O3/c1-17(25-21(29)4-5-22(31)26(25)30)36-24-15-20(16-33-27(24)32)19-3-2-18-6-7-28(37-23(18)14-19)8-10-34(11-9-28)12-13-35/h2-5,14-17,35H,6-13H2,1H3,(H2,32,33)/t17-/m1/s1
InChIKeyYIPSXAKZXWFZNG-QGZVFWFLSA-N
XLogP6.07
TPSA80.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol?
The IUPAC name of 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol (CID 73055046) is 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol.
What is the SMILES notation for 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol?
The canonical SMILES for 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol is C[C@@H](Oc1cc(-c2ccc3c(c2)OC2(CC3)CCN(CCO)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol?
The InChIKey is YIPSXAKZXWFZNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O3/c1-17(25-21(29)4-5-22(31)26(25)30)36-24-15-20(16-33-27(24)32)19-3-2-18-6-7-28(37-23(18)14-19)8-10-34(11-9-28)12-13-35/h2-5,14-17,35H,6-13H2,1H3,(H2,32,33)/t17-/m1/s1.
What are the key properties of 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol?
2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol has a molecular weight of 546.47 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanol is sourced from PubChem (CID 73055046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).