[(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone

C26H28N2O5 — CID 134830079

IUPAC[(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCCC1
InChIInChI=1S/C26H28N2O5/c29-13-20-23(17-6-2-1-3-7-17)26(28(20)25(31)18-8-4-5-9-18)14-27(15-26)24(30)19-10-11-21-22(12-19)33-16-32-21/h1-3,6-7,10-12,18,20,23,29H,4-5,8-9,13-16H2/t20-,23-/m0/s1
InChIKeyWEVUZDJZHPQUAH-REWPJTCUSA-N
MW448.52 g/mol
LogP2.79
Rot. Bonds4

About [(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone

[(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone (PubChem CID 134830079) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone
PubChem CID134830079
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCCC1
InChIInChI=1S/C26H28N2O5/c29-13-20-23(17-6-2-1-3-7-17)26(28(20)25(31)18-8-4-5-9-18)14-27(15-26)24(30)19-10-11-21-22(12-19)33-16-32-21/h1-3,6-7,10-12,18,20,23,29H,4-5,8-9,13-16H2/t20-,23-/m0/s1
InChIKeyWEVUZDJZHPQUAH-REWPJTCUSA-N
XLogP2.79
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(2R,3S)-2-(hydroxymethyl)-3-phenyl-6-(pyridine-2-carbonyl)-1,6-diazaspiro[3.3]heptan-1-yl]methanone
CID 134830080
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119278638
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
(2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54650026
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354
1-(1,3-benzodioxole-5-carbonyl)-N-(cyclohexylmethyl)azetidine-3-carboxamide
CID 90512909
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 90512712
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone?
The IUPAC name of [(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone (CID 134830079) is [(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone is O=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCCC1.
What is the InChIKey of [(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone?
The InChIKey is WEVUZDJZHPQUAH-REWPJTCUSA-N. The full InChI is InChI=1S/C26H28N2O5/c29-13-20-23(17-6-2-1-3-7-17)26(28(20)25(31)18-8-4-5-9-18)14-27(15-26)24(30)19-10-11-21-22(12-19)33-16-32-21/h1-3,6-7,10-12,18,20,23,29H,4-5,8-9,13-16H2/t20-,23-/m0/s1.
What are the key properties of [(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone?
[(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone has a molecular weight of 448.52 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 134830079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).