2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde

C66H76N2O5 — CID 158335785

IUPAC2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde
SMILESCOC(OC)C1CC2(CCN(c3ccc([C@@H]4c5ccc(OC(C)(C)C)cc5CC[C@@H]4c4ccccc4)cc3)C2)C1.O=CC1CC2(CCN(c3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)C2)C1
InChIInChI=1S/C36H45NO3.C30H31NO2/c1-35(2,3)40-30-16-18-32-27(21-30)13-17-31(25-9-7-6-8-10-25)33(32)26-11-14-29(15-12-26)37-20-19-36(24-37)22-28(23-36)34(38-4)39-5;32-19-21-17-30(18-21)14-15-31(20-30)25-9-6-23(7-10-25)29-27(22-4-2-1-3-5-22)12-8-24-16-26(33)11-13-28(24)29/h6-12,14-16,18,21,28,31,33-34H,13,17,19-20,22-24H2,1-5H3;1-7,9-11,13,16,19,21,27,29,33H,8,12,14-15,17-18,20H2/t28?,31-,33+,36?;21?,27-,29+,30?/m11/s1
InChIKeyGQOFSLIBQXMVEF-SOUCYXQOSA-N
MW977.34 g/mol
LogP14.01
Rot. Bonds11

About 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde

2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde (PubChem CID 158335785) has the molecular formula C66H76N2O5 and a molecular weight of 977.34 g/mol. Its IUPAC name is 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde.

Molecular Properties

Compound Name2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde
PubChem CID158335785
Molecular FormulaC66H76N2O5
Molecular Weight977.34 g/mol
Exact Mass976.58
IUPAC Name2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde
SMILESCOC(OC)C1CC2(CCN(c3ccc([C@@H]4c5ccc(OC(C)(C)C)cc5CC[C@@H]4c4ccccc4)cc3)C2)C1.O=CC1CC2(CCN(c3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)C2)C1
InChIInChI=1S/C36H45NO3.C30H31NO2/c1-35(2,3)40-30-16-18-32-27(21-30)13-17-31(25-9-7-6-8-10-25)33(32)26-11-14-29(15-12-26)37-20-19-36(24-37)22-28(23-36)34(38-4)39-5;32-19-21-17-30(18-21)14-15-31(20-30)25-9-6-23(7-10-25)29-27(22-4-2-1-3-5-22)12-8-24-16-26(33)11-13-28(24)29/h6-12,14-16,18,21,28,31,33-34H,13,17,19-20,22-24H2,1-5H3;1-7,9-11,13,16,19,21,27,29,33H,8,12,14-15,17-18,20H2/t28?,31-,33+,36?;21?,27-,29+,30?/m11/s1
InChIKeyGQOFSLIBQXMVEF-SOUCYXQOSA-N
XLogP14.01
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.34
LogP ≤ 514.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde with MolForge

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Related Compounds

(7R)-7-(dimethoxymethyl)-2-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octane
CID 170729570
(6S)-5-[4-(2,7-diazaspiro[4.4]nonan-2-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923324
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
[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol
CID 134579799
5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;pyrrolidine
CID 178025148
(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
2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde
CID 170728862
(5R,6S)-5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923491
[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 164923584
2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 142368171
2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetic acid
CID 164924450

Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde?
The IUPAC name of 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde (CID 158335785) is 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde.
What is the SMILES notation for 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde?
The canonical SMILES for 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde is COC(OC)C1CC2(CCN(c3ccc([C@@H]4c5ccc(OC(C)(C)C)cc5CC[C@@H]4c4ccccc4)cc3)C2)C1.O=CC1CC2(CCN(c3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)C2)C1.
What is the InChIKey of 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde?
The InChIKey is GQOFSLIBQXMVEF-SOUCYXQOSA-N. The full InChI is InChI=1S/C36H45NO3.C30H31NO2/c1-35(2,3)40-30-16-18-32-27(21-30)13-17-31(25-9-7-6-8-10-25)33(32)26-11-14-29(15-12-26)37-20-19-36(24-37)22-28(23-36)34(38-4)39-5;32-19-21-17-30(18-21)14-15-31(20-30)25-9-6-23(7-10-25)29-27(22-4-2-1-3-5-22)12-8-24-16-26(33)11-13-28(24)29/h6-12,14-16,18,21,28,31,33-34H,13,17,19-20,22-24H2,1-5H3;1-7,9-11,13,16,19,21,27,29,33H,8,12,14-15,17-18,20H2/t28?,31-,33+,36?;21?,27-,29+,30?/m11/s1.
What are the key properties of 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde?
2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde has a molecular weight of 977.34 g/mol, XLogP of 14.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)-6-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane;6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-6-azaspiro[3.4]octane-2-carbaldehyde is sourced from PubChem (CID 158335785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).