(2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide

C23H26N2O4 — CID 125159900

IUPAC(2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C23H26N2O4/c1-27-19-5-3-2-4-18(19)24-22(26)17-13-23(17)8-10-25(11-9-23)14-16-6-7-20-21(12-16)29-15-28-20/h2-7,12,17H,8-11,13-15H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyIGIOHYQQEYUSPA-QGZVFWFLSA-N
MW394.47 g/mol
LogP3.66
Rot. Bonds5

About (2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 125159900) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID125159900
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C23H26N2O4/c1-27-19-5-3-2-4-18(19)24-22(26)17-13-23(17)8-10-25(11-9-23)14-16-6-7-20-21(12-16)29-15-28-20/h2-7,12,17H,8-11,13-15H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyIGIOHYQQEYUSPA-QGZVFWFLSA-N
XLogP3.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126467539
(2S)-6-[(4-ethoxyphenyl)methyl]-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42213377
6-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45176348
N-(2-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45242725
(2S)-N-(2-methoxyphenyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42421030
(2S)-N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125175405
6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45165890
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40806286
6-[2-(1,3-benzodioxol-5-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 45178295
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide
CID 108947229
(2R)-6-[(4-ethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26275088
6-[(3-hydroxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 56852963

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 125159900) is (2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide is COc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of (2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is IGIOHYQQEYUSPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-27-19-5-3-2-4-18(19)24-22(26)17-13-23(17)8-10-25(11-9-23)14-16-6-7-20-21(12-16)29-15-28-20/h2-7,12,17H,8-11,13-15H2,1H3,(H,24,26)/t17-/m1/s1.
What are the key properties of (2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 125159900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).