3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide

C23H26N2O4 — CID 133123385

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)N[C@H]1c2ccccc2C2(CCNCC2)[C@@H]1O
InChIInChI=1S/C23H26N2O4/c26-20(8-6-15-5-7-18-19(13-15)29-14-28-18)25-21-16-3-1-2-4-17(16)23(22(21)27)9-11-24-12-10-23/h1-5,7,13,21-22,24,27H,6,8-12,14H2,(H,25,26)/t21-,22+/m0/s1
InChIKeyQEDWYXAWWKQIBA-FCHUYYIVSA-N
MW394.47 g/mol
LogP2.20
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide (PubChem CID 133123385) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
PubChem CID133123385
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)N[C@H]1c2ccccc2C2(CCNCC2)[C@@H]1O
InChIInChI=1S/C23H26N2O4/c26-20(8-6-15-5-7-18-19(13-15)29-14-28-18)25-21-16-3-1-2-4-17(16)23(22(21)27)9-11-24-12-10-23/h1-5,7,13,21-22,24,27H,6,8-12,14H2,(H,25,26)/t21-,22+/m0/s1
InChIKeyQEDWYXAWWKQIBA-FCHUYYIVSA-N
XLogP2.20
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
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CID 133138249
N-(1'-acetylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 131654224
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CID 56898735
3-(1,3-benzodioxol-5-yl)-N-(2,6-diethylphenyl)propanamide
CID 16574716
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CID 51276777
3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
CID 114549652
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 95196204
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 172667926
3-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide (CID 133123385) is 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide is O=C(CCc1ccc2c(c1)OCO2)N[C@H]1c2ccccc2C2(CCNCC2)[C@@H]1O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
The InChIKey is QEDWYXAWWKQIBA-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-20(8-6-15-5-7-18-19(13-15)29-14-28-18)25-21-16-3-1-2-4-17(16)23(22(21)27)9-11-24-12-10-23/h1-5,7,13,21-22,24,27H,6,8-12,14H2,(H,25,26)/t21-,22+/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide has a molecular weight of 394.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide is sourced from PubChem (CID 133123385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).