(3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile

C25H27N3O5 — CID 77106731

IUPAC(3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
SMILESCOc1ccc2c(c1)oc(=O)n2CCC1CCN(C[C@H]2COc3ccc(C#N)cc3O2)CC1
InChIInChI=1S/C25H27N3O5/c1-30-19-3-4-21-23(13-19)33-25(29)28(21)11-8-17-6-9-27(10-7-17)15-20-16-31-22-5-2-18(14-26)12-24(22)32-20/h2-5,12-13,17,20H,6-11,15-16H2,1H3/t20-/m0/s1
InChIKeyORLXZQHDIPRUFO-FQEVSTJZSA-N
MW449.51 g/mol
LogP3.42
Rot. Bonds6

About (3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile

(3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile (PubChem CID 77106731) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
PubChem CID77106731
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
SMILESCOc1ccc2c(c1)oc(=O)n2CCC1CCN(C[C@H]2COc3ccc(C#N)cc3O2)CC1
InChIInChI=1S/C25H27N3O5/c1-30-19-3-4-21-23(13-19)33-25(29)28(21)11-8-17-6-9-27(10-7-17)15-20-16-31-22-5-2-18(14-26)12-24(22)32-20/h2-5,12-13,17,20H,6-11,15-16H2,1H3/t20-/m0/s1
InChIKeyORLXZQHDIPRUFO-FQEVSTJZSA-N
XLogP3.42
TPSA89.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile 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)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile?
The IUPAC name of (3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile (CID 77106731) is (3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile.
What is the SMILES notation for (3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile?
The canonical SMILES for (3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile is COc1ccc2c(c1)oc(=O)n2CCC1CCN(C[C@H]2COc3ccc(C#N)cc3O2)CC1.
What is the InChIKey of (3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile?
The InChIKey is ORLXZQHDIPRUFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-30-19-3-4-21-23(13-19)33-25(29)28(21)11-8-17-6-9-27(10-7-17)15-20-16-31-22-5-2-18(14-26)12-24(22)32-20/h2-5,12-13,17,20H,6-11,15-16H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile?
(3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile has a molecular weight of 449.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile is sourced from PubChem (CID 77106731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).