(3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol

C23H29NO5 — CID 51872176

IUPAC(3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol
SMILESCOc1ccccc1[C@@]1(O)CCCN(C[C@H](O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C23H29NO5/c1-27-20-7-3-2-6-18(20)23(26)10-4-11-24(16-23)15-19(25)17-8-9-21-22(14-17)29-13-5-12-28-21/h2-3,6-9,14,19,25-26H,4-5,10-13,15-16H2,1H3/t19-,23+/m0/s1
InChIKeyFQQOAKRNTCAAEB-WMZHIEFXSA-N
MW399.49 g/mol
LogP2.87
Rot. Bonds5

About (3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol

(3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol (PubChem CID 51872176) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol
PubChem CID51872176
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol
SMILESCOc1ccccc1[C@@]1(O)CCCN(C[C@H](O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C23H29NO5/c1-27-20-7-3-2-6-18(20)23(26)10-4-11-24(16-23)15-19(25)17-8-9-21-22(14-17)29-13-5-12-28-21/h2-3,6-9,14,19,25-26H,4-5,10-13,15-16H2,1H3/t19-,23+/m0/s1
InChIKeyFQQOAKRNTCAAEB-WMZHIEFXSA-N
XLogP2.87
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 51501018
1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one
CID 16676853
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 51588955
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
CID 60980183
1-(2-hydroxy-2-phenylethyl)-3-methylpiperidin-3-ol
CID 115873747
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
1-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanol
CID 56686974
(4S)-1'-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92571797
(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 51872238
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 46981923

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol?
The IUPAC name of (3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol (CID 51872176) is (3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol.
What is the SMILES notation for (3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol?
The canonical SMILES for (3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol is COc1ccccc1[C@@]1(O)CCCN(C[C@H](O)c2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of (3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol?
The InChIKey is FQQOAKRNTCAAEB-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H29NO5/c1-27-20-7-3-2-6-18(20)23(26)10-4-11-24(16-23)15-19(25)17-8-9-21-22(14-17)29-13-5-12-28-21/h2-3,6-9,14,19,25-26H,4-5,10-13,15-16H2,1H3/t19-,23+/m0/s1.
What are the key properties of (3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol?
(3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol has a molecular weight of 399.49 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol is sourced from PubChem (CID 51872176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).