(6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane

C21H27N3O2 — CID 97492001

IUPAC(6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCOc1ccc(N2CCC[C@]3(CN(Cc4cccnc4)CCO3)C2)cc1
InChIInChI=1S/C21H27N3O2/c1-25-20-7-5-19(6-8-20)24-11-3-9-21(17-24)16-23(12-13-26-21)15-18-4-2-10-22-14-18/h2,4-8,10,14H,3,9,11-13,15-17H2,1H3/t21-/m0/s1
InChIKeyLLADJPYYOTYSNG-NRFANRHFSA-N
MW353.47 g/mol
LogP2.96
Rot. Bonds4

About (6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane

(6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 97492001) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID97492001
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCOc1ccc(N2CCC[C@]3(CN(Cc4cccnc4)CCO3)C2)cc1
InChIInChI=1S/C21H27N3O2/c1-25-20-7-5-19(6-8-20)24-11-3-9-21(17-24)16-23(12-13-26-21)15-18-4-2-10-22-14-18/h2,4-8,10,14H,3,9,11-13,15-17H2,1H3/t21-/m0/s1
InChIKeyLLADJPYYOTYSNG-NRFANRHFSA-N
XLogP2.96
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

8-pyridin-3-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131640266
(6S)-8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372434
8-pyridin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131646115
8-(4-methoxyphenyl)-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131644254
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849939
(6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492020
8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171693195
8-[(3-methoxyphenyl)methyl]-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134077366
4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134072499
1-[4-[(3-methoxyphenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 131649622
4-[(4-methoxyphenyl)methyl]-10,10-dimethyl-1-oxa-4-azaspiro[5.5]undecane
CID 175903976
8-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 97372599

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of (6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane (CID 97492001) is (6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for (6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane is COc1ccc(N2CCC[C@]3(CN(Cc4cccnc4)CCO3)C2)cc1.
What is the InChIKey of (6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is LLADJPYYOTYSNG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-25-20-7-5-19(6-8-20)24-11-3-9-21(17-24)16-23(12-13-26-21)15-18-4-2-10-22-14-18/h2,4-8,10,14H,3,9,11-13,15-17H2,1H3/t21-/m0/s1.
What are the key properties of (6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
(6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 353.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 97492001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).