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

C27H31N3O5 — CID 144663381

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

(3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile (PubChem CID 144663381) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile.

Molecular Properties

• Compound Name: (3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
• PubChem CID: 144663381
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: (3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
• SMILES: N#Cc1ccc2c(c1)O[C@@H](CN1CCC(CCN3C(=O)OCC3Cc3ccc(O)cc3)CC1)CO2
• InChI: InChI=1S/C27H31N3O5/c28-15-21-3-6-25-26(14-21)35-24(18-33-25)16-29-10-7-19(8-11-29)9-12-30-22(17-34-27(30)32)13-20-1-4-23(31)5-2-20/h1-6,14,19,22,24,31H,7-13,16-18H2/t22?,24-/m0/s1
• InChIKey: CLCMBHBRZWTMNP-GITCGBDTSA-N
• XLogP: 3.57
• TPSA: 95.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile?

The IUPAC name of (3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile (CID 144663381) is (3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-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-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile?

The canonical SMILES for (3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile is N#Cc1ccc2c(c1)O[C@@H](CN1CCC(CCN3C(=O)OCC3Cc3ccc(O)cc3)CC1)CO2.

What is the InChIKey of (3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile?

The InChIKey is CLCMBHBRZWTMNP-GITCGBDTSA-N. The full InChI is InChI=1S/C27H31N3O5/c28-15-21-3-6-25-26(14-21)35-24(18-33-25)16-29-10-7-19(8-11-29)9-12-30-22(17-34-27(30)32)13-20-1-4-23(31)5-2-20/h1-6,14,19,22,24,31H,7-13,16-18H2/t22?,24-/m0/s1.

What are the key properties of (3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile?

(3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile has a molecular weight of 477.56 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile is sourced from PubChem (CID 144663381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).