(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol

C20H29NO4 — CID 133133029

IUPAC(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCOc1ccc(/C=C/CN2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)cc1
InChIInChI=1S/C20H29NO4/c1-24-17-6-4-16(5-7-17)3-2-10-21-11-8-20(9-12-21)18(23)15-19(20)25-14-13-22/h2-7,18-19,22-23H,8-15H2,1H3/b3-2+/t18-,19+/m0/s1
InChIKeyWMGYNAXPNHNWBA-WTJLDUFHSA-N
MW347.45 g/mol
LogP1.93
Rot. Bonds7

About (1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol

(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol (PubChem CID 133133029) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is (1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol
PubChem CID133133029
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCOc1ccc(/C=C/CN2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)cc1
InChIInChI=1S/C20H29NO4/c1-24-17-6-4-16(5-7-17)3-2-10-21-11-8-20(9-12-21)18(23)15-19(20)25-14-13-22/h2-7,18-19,22-23H,8-15H2,1H3/b3-2+/t18-,19+/m0/s1
InChIKeyWMGYNAXPNHNWBA-WTJLDUFHSA-N
XLogP1.93
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3S,4S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methylpiperidine-3,4-diol
CID 72897547
4-[[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl]-N-methylbenzamide
CID 133122927
(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 70712874
9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 135103504
9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 171146672
[(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol
CID 97129799
(1R,3S)-3-(2-aminoethoxy)-7-[(2-methoxynaphthalen-1-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 70784577
1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70771000
1'-[(E)-3-(4-methoxyphenyl)prop-2-enyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 56903074
(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119063914

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol (CID 133133029) is (1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol is COc1ccc(/C=C/CN2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)cc1.
What is the InChIKey of (1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is WMGYNAXPNHNWBA-WTJLDUFHSA-N. The full InChI is InChI=1S/C20H29NO4/c1-24-17-6-4-16(5-7-17)3-2-10-21-11-8-20(9-12-21)18(23)15-19(20)25-14-13-22/h2-7,18-19,22-23H,8-15H2,1H3/b3-2+/t18-,19+/m0/s1.
What are the key properties of (1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol?
(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 347.45 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 133133029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).