2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid

C40H43N3O5 — CID 142367832

IUPAC2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
SMILESO=Cc1cc(N2CCC(O)(CN3CCN(c4ccc([C@@H]5c6ccc(O)cc6CCC5c5ccccc5)cc4)CC3)CC2)ccc1C(=O)O
InChIInChI=1S/C40H43N3O5/c44-26-31-24-33(11-14-37(31)39(46)47)42-18-16-40(48,17-19-42)27-41-20-22-43(23-21-41)32-9-6-29(7-10-32)38-35(28-4-2-1-3-5-28)13-8-30-25-34(45)12-15-36(30)38/h1-7,9-12,14-15,24-26,35,38,45,48H,8,13,16-23,27H2,(H,46,47)/t35?,38-/m0/s1
InChIKeyDOQRAHBZZGOZDV-SHXCFHCCSA-N
MW645.80 g/mol
LogP5.92
Rot. Bonds8

About 2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid

2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid (PubChem CID 142367832) has the molecular formula C40H43N3O5 and a molecular weight of 645.80 g/mol. Its IUPAC name is 2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
PubChem CID142367832
Molecular FormulaC40H43N3O5
Molecular Weight645.80 g/mol
Exact Mass645.32
IUPAC Name2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
SMILESO=Cc1cc(N2CCC(O)(CN3CCN(c4ccc([C@@H]5c6ccc(O)cc6CCC5c5ccccc5)cc4)CC3)CC2)ccc1C(=O)O
InChIInChI=1S/C40H43N3O5/c44-26-31-24-33(11-14-37(31)39(46)47)42-18-16-40(48,17-19-42)27-41-20-22-43(23-21-41)32-9-6-29(7-10-32)38-35(28-4-2-1-3-5-28)13-8-30-25-34(45)12-15-36(30)38/h1-7,9-12,14-15,24-26,35,38,45,48H,8,13,16-23,27H2,(H,46,47)/t35?,38-/m0/s1
InChIKeyDOQRAHBZZGOZDV-SHXCFHCCSA-N
XLogP5.92
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 55.92
H-Bond Donors ≤ 53
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'}

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Related Compounds

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-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidine-4-carboxylic acid
CID 164923007
2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid
CID 164924049
(5R,6S)-6-phenyl-5-(4-piperazin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134579787
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
4-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177266386
6-phenyl-5-[4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 176660829
N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[4-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methylbenzamide;ethane
CID 142367569
trans-(1S,2S)-2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 171785629
[(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate
CID 164924579
(6S)-5-[4-(2,7-diazaspiro[4.4]nonan-2-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923324
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 167379978

Frequently Asked Questions

What is the IUPAC name of 2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid (CID 142367832) is 2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid is O=Cc1cc(N2CCC(O)(CN3CCN(c4ccc([C@@H]5c6ccc(O)cc6CCC5c5ccccc5)cc4)CC3)CC2)ccc1C(=O)O.
What is the InChIKey of 2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
The InChIKey is DOQRAHBZZGOZDV-SHXCFHCCSA-N. The full InChI is InChI=1S/C40H43N3O5/c44-26-31-24-33(11-14-37(31)39(46)47)42-18-16-40(48,17-19-42)27-41-20-22-43(23-21-41)32-9-6-29(7-10-32)38-35(28-4-2-1-3-5-28)13-8-30-25-34(45)12-15-36(30)38/h1-7,9-12,14-15,24-26,35,38,45,48H,8,13,16-23,27H2,(H,46,47)/t35?,38-/m0/s1.
What are the key properties of 2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid has a molecular weight of 645.80 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4-[4-hydroxy-4-[[4-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 142367832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).