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

C40H49N3O4 — CID 171785629

IUPACtrans-(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
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCN(CC2CCN(c3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C40H49N3O4/c44-33-15-17-35-31(26-33)12-16-34(29-6-2-1-3-7-29)38(35)30-10-13-32(14-11-30)42-20-18-28(19-21-42)27-41-22-24-43(25-23-41)39(45)36-8-4-5-9-37(36)40(46)47/h1-3,6-7,10-11,13-15,17,26,28,34,36-38,44H,4-5,8-9,12,16,18-25,27H2,(H,46,47)/t34-,36+,37+,38+/m1/s1
InChIKeySAJPRVOZFHTVFK-MSROBXDBSA-N
MW635.85 g/mol
LogP6.51
Rot. Bonds7

About 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

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 (PubChem CID 171785629) has the molecular formula C40H49N3O4 and a molecular weight of 635.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID171785629
Molecular FormulaC40H49N3O4
Molecular Weight635.85 g/mol
Exact Mass635.37
IUPAC Nametrans-(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
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCN(CC2CCN(c3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C40H49N3O4/c44-33-15-17-35-31(26-33)12-16-34(29-6-2-1-3-7-29)38(35)30-10-13-32(14-11-30)42-20-18-28(19-21-42)27-41-22-24-43(25-23-41)39(45)36-8-4-5-9-37(36)40(46)47/h1-3,6-7,10-11,13-15,17,26,28,34,36-38,44H,4-5,8-9,12,16,18-25,27H2,(H,46,47)/t34-,36+,37+,38+/m1/s1
InChIKeySAJPRVOZFHTVFK-MSROBXDBSA-N
XLogP6.51
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-[(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]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171785634
6-phenyl-5-[4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 176660829
1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione
CID 170315752
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
5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one
CID 176736924
5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione
CID 167122940
(5R,6S)-6-phenyl-5-(4-piperazin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134579787
(3S)-3-[6-[4-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172908440
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCN(CC2CCN(c3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is SAJPRVOZFHTVFK-MSROBXDBSA-N. The full InChI is InChI=1S/C40H49N3O4/c44-33-15-17-35-31(26-33)12-16-34(29-6-2-1-3-7-29)38(35)30-10-13-32(14-11-30)42-20-18-28(19-21-42)27-41-22-24-43(25-23-41)39(45)36-8-4-5-9-37(36)40(46)47/h1-3,6-7,10-11,13-15,17,26,28,34,36-38,44H,4-5,8-9,12,16,18-25,27H2,(H,46,47)/t34-,36+,37+,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 635.85 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171785629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).