(5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C29H37NO — CID 170729476

IUPAC(5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESC/C=C/[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC3(CC2)CC(CC)C3)cc1
InChIInChI=1S/C29H37NO/c1-3-5-22-6-7-24-18-26(31)12-13-27(24)28(22)23-8-10-25(11-9-23)30-16-14-29(15-17-30)19-21(4-2)20-29/h3,5,8-13,18,21-22,28,31H,4,6-7,14-17,19-20H2,1-2H3/b5-3+/t22-,28+/m0/s1
InChIKeyXOLLWRGEIUCWTI-LSYAVGSVSA-N
MW415.62 g/mol
LogP7.07
Rot. Bonds4

About (5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 170729476) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is (5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID170729476
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name(5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESC/C=C/[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC3(CC2)CC(CC)C3)cc1
InChIInChI=1S/C29H37NO/c1-3-5-22-6-7-24-18-26(31)12-13-27(24)28(22)23-8-10-25(11-9-23)30-16-14-29(15-17-30)19-21(4-2)20-29/h3,5,8-13,18,21-22,28,31H,4,6-7,14-17,19-20H2,1-2H3/b5-3+/t22-,28+/m0/s1
InChIKeyXOLLWRGEIUCWTI-LSYAVGSVSA-N
XLogP7.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706494
2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde
CID 164923450
5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923268
(5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170649255
(3R)-3-[4-[2-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperidine-2,6-dione
CID 170706421
(3S)-3-[4-[2-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperidine-2,6-dione
CID 170706589
1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 174187973
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175878046
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170705963
[5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid
CID 164922888
(6S)-5-[4-(2,7-diazaspiro[4.4]nonan-2-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923324
(5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706271

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 170729476) is (5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol is C/C=C/[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC3(CC2)CC(CC)C3)cc1.
What is the InChIKey of (5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is XOLLWRGEIUCWTI-LSYAVGSVSA-N. The full InChI is InChI=1S/C29H37NO/c1-3-5-22-6-7-24-18-26(31)12-13-27(24)28(22)23-8-10-25(11-9-23)30-16-14-29(15-17-30)19-21(4-2)20-29/h3,5,8-13,18,21-22,28,31H,4,6-7,14-17,19-20H2,1-2H3/b5-3+/t22-,28+/m0/s1.
What are the key properties of (5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
(5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 415.62 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-[4-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)phenyl]-6-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 170729476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).