tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate

C32H38N2O4 — CID 171785575

IUPACtert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C32H38N2O4/c1-32(2,3)38-31(36)34-19-17-33(18-20-34)25-10-5-23(6-11-25)30-28(22-7-13-27(37-4)14-8-22)15-9-24-21-26(35)12-16-29(24)30/h5-8,10-14,16,21,28,30,35H,9,15,17-20H2,1-4H3
InChIKeyDYEIXKWQTDIPDK-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.32
Rot. Bonds4

About tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate (PubChem CID 171785575) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate
PubChem CID171785575
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Nametert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C32H38N2O4/c1-32(2,3)38-31(36)34-19-17-33(18-20-34)25-10-5-23(6-11-25)30-28(22-7-13-27(37-4)14-8-22)15-9-24-21-26(35)12-16-29(24)30/h5-8,10-14,16,21,28,30,35H,9,15,17-20H2,1-4H3
InChIKeyDYEIXKWQTDIPDK-UHFFFAOYSA-N
XLogP6.32
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.32
H-Bond Donors ≤ 51
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

tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
CID 177266340
tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate
CID 171785525
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170705963
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175878046
tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate
CID 134583005
2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 142368171
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
(5R,6S)-6-phenyl-5-(4-piperazin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134579787
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
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 164923584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate (CID 171785575) is tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate is COc1ccc(C2CCc3cc(O)ccc3C2c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is DYEIXKWQTDIPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-32(2,3)38-31(36)34-19-17-33(18-20-34)25-10-5-23(6-11-25)30-28(22-7-13-27(37-4)14-8-22)15-9-24-21-26(35)12-16-29(24)30/h5-8,10-14,16,21,28,30,35H,9,15,17-20H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171785575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).