(1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

C21H28N2O2S — CID 70771488

IUPAC(1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESNCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(-c3ccccc3)s1)CC2
InChIInChI=1S/C21H28N2O2S/c22-10-13-25-20-14-19(24)21(20)8-11-23(12-9-21)15-17-6-7-18(26-17)16-4-2-1-3-5-16/h1-7,19-20,24H,8-15,22H2/t19-,20+/m1/s1
InChIKeyRBUYWGXANINSGF-UXHICEINSA-N
MW372.53 g/mol
LogP3.11
Rot. Bonds6

About (1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

(1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol (PubChem CID 70771488) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
PubChem CID70771488
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESNCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(-c3ccccc3)s1)CC2
InChIInChI=1S/C21H28N2O2S/c22-10-13-25-20-14-19(24)21(20)8-11-23(12-9-21)15-17-6-7-18(26-17)16-4-2-1-3-5-16/h1-7,19-20,24H,8-15,22H2/t19-,20+/m1/s1
InChIKeyRBUYWGXANINSGF-UXHICEINSA-N
XLogP3.11
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
CID 154896596
(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 70712874
(1S,3R)-3-(2-aminoethoxy)-7-(1-benzofuran-2-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
CID 133114365
(1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
CID 133130332
3-(2-aminoethoxy)-7-(pyridin-3-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
CID 78086171
(1R,3S)-3-(2-aminoethoxy)-7-[(2-methoxynaphthalen-1-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 70784577
(1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
CID 70725923
7-benzyl-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457282
(1R,3S)-3-(2-hydroxyethoxy)-7-(3-phenylprop-2-enyl)-7-azaspiro[3.5]nonan-1-ol
CID 91940370
(1R,3S)-3-(2-hydroxyethoxy)-7-[(E)-3-phenylprop-2-enyl]-7-azaspiro[3.5]nonan-1-ol
CID 72884937
3-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 77082470
(1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 133139128

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol (CID 70771488) is (1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol is NCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(-c3ccccc3)s1)CC2.
What is the InChIKey of (1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is RBUYWGXANINSGF-UXHICEINSA-N. The full InChI is InChI=1S/C21H28N2O2S/c22-10-13-25-20-14-19(24)21(20)8-11-23(12-9-21)15-17-6-7-18(26-17)16-4-2-1-3-5-16/h1-7,19-20,24H,8-15,22H2/t19-,20+/m1/s1.
What are the key properties of (1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
(1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 372.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 70771488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).