(2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

C23H28N2O4 — CID 154818655

IUPAC(2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(c3ccnc(-c4ccc5c(c4)OCO5)c3)CC2)O1
InChIInChI=1S/C23H28N2O4/c1-2-19-13-18(26)14-23(29-19)6-9-25(10-7-23)17-5-8-24-20(12-17)16-3-4-21-22(11-16)28-15-27-21/h3-5,8,11-12,18-19,26H,2,6-7,9-10,13-15H2,1H3/t18-,19+/m1/s1
InChIKeyBNAWYMWLGCGSCQ-MOPGFXCFSA-N
MW396.49 g/mol
LogP3.77
Rot. Bonds3

About (2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154818655) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154818655
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(c3ccnc(-c4ccc5c(c4)OCO5)c3)CC2)O1
InChIInChI=1S/C23H28N2O4/c1-2-19-13-18(26)14-23(29-19)6-9-25(10-7-23)17-5-8-24-20(12-17)16-3-4-21-22(11-16)28-15-27-21/h3-5,8,11-12,18-19,26H,2,6-7,9-10,13-15H2,1H3/t18-,19+/m1/s1
InChIKeyBNAWYMWLGCGSCQ-MOPGFXCFSA-N
XLogP3.77
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-2-ethyl-9-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154568041
(3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 155498570
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid
CID 163333635
[4-amino-1-(1,3-benzodioxol-5-yl)piperidin-4-yl]methanol
CID 117012141
1-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]pyrrolidin-3-ol
CID 56770770
4-(1,3-benzodioxol-5-yloxy)-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid
CID 56894278
4-(1,3-benzodioxol-5-yl)-2-phenylpyridine
CID 11623230
1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154567466
(2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154566933
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
(1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane
CID 25157633

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154818655) is (2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is CC[C@H]1C[C@@H](O)CC2(CCN(c3ccnc(-c4ccc5c(c4)OCO5)c3)CC2)O1.
What is the InChIKey of (2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is BNAWYMWLGCGSCQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-2-19-13-18(26)14-23(29-19)6-9-25(10-7-23)17-5-8-24-20(12-17)16-3-4-21-22(11-16)28-15-27-21/h3-5,8,11-12,18-19,26H,2,6-7,9-10,13-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 396.49 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154818655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).