4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid

C44H52N2O6 — CID 134580269

IUPAC4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid
SMILESC=C(/C=C\C=C/C)[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(CN(C(C)C)C3CC(Oc4ccc(C(=O)O)c(C(=O)O)c4)C3)CC2)cc1
InChIInChI=1S/C44H52N2O6/c1-5-6-7-8-29(4)38-16-11-32-23-35(47)14-17-39(32)42(38)31-9-12-33(13-10-31)45-21-19-30(20-22-45)27-46(28(2)3)34-24-37(25-34)52-36-15-18-40(43(48)49)41(26-36)44(50)51/h5-10,12-15,17-18,23,26,28,30,34,37-38,42,47H,4,11,16,19-22,24-25,27H2,1-3H3,(H,48,49)(H,50,51)/b6-5-,8-7-/t34?,37?,38-,42+/m1/s1
InChIKeyGTCWBSNUHXJQML-YXENREBUSA-N
MW704.91 g/mol
LogP8.71
Rot. Bonds13

About 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid

4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid (PubChem CID 134580269) has the molecular formula C44H52N2O6 and a molecular weight of 704.91 g/mol. Its IUPAC name is 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid.

Molecular Properties

Compound Name4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid
PubChem CID134580269
Molecular FormulaC44H52N2O6
Molecular Weight704.91 g/mol
Exact Mass704.38
IUPAC Name4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid
SMILESC=C(/C=C\C=C/C)[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(CN(C(C)C)C3CC(Oc4ccc(C(=O)O)c(C(=O)O)c4)C3)CC2)cc1
InChIInChI=1S/C44H52N2O6/c1-5-6-7-8-29(4)38-16-11-32-23-35(47)14-17-39(32)42(38)31-9-12-33(13-10-31)45-21-19-30(20-22-45)27-46(28(2)3)34-24-37(25-34)52-36-15-18-40(43(48)49)41(26-36)44(50)51/h5-10,12-15,17-18,23,26,28,30,34,37-38,42,47H,4,11,16,19-22,24-25,27H2,1-3H3,(H,48,49)(H,50,51)/b6-5-,8-7-/t34?,37?,38-,42+/m1/s1
InChIKeyGTCWBSNUHXJQML-YXENREBUSA-N
XLogP8.71
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.91
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid with MolForge

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Related Compounds

4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159297772
3-[6-[3-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134582981
dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
CID 163267453
1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 142368214
dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron
CID 146502497
(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706494
1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidine-4-carboxylic acid
CID 164923007
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)-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
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)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 142090259
(5R,6S)-6-phenyl-5-(4-piperidin-4-yloxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134582698

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid?
The IUPAC name of 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid (CID 134580269) is 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid.
What is the SMILES notation for 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid?
The canonical SMILES for 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid is C=C(/C=C\C=C/C)[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(CN(C(C)C)C3CC(Oc4ccc(C(=O)O)c(C(=O)O)c4)C3)CC2)cc1.
What is the InChIKey of 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid?
The InChIKey is GTCWBSNUHXJQML-YXENREBUSA-N. The full InChI is InChI=1S/C44H52N2O6/c1-5-6-7-8-29(4)38-16-11-32-23-35(47)14-17-39(32)42(38)31-9-12-33(13-10-31)45-21-19-30(20-22-45)27-46(28(2)3)34-24-37(25-34)52-36-15-18-40(43(48)49)41(26-36)44(50)51/h5-10,12-15,17-18,23,26,28,30,34,37-38,42,47H,4,11,16,19-22,24-25,27H2,1-3H3,(H,48,49)(H,50,51)/b6-5-,8-7-/t34?,37?,38-,42+/m1/s1.
What are the key properties of 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid?
4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid has a molecular weight of 704.91 g/mol, XLogP of 8.71, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid is sourced from PubChem (CID 134580269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).