tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C67H70N6O6 — CID 160525140

IUPACtert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Oc3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)nc2)CC1.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(Oc2ccc(N3CCNCC3)cn2)cc1
InChIInChI=1S/C36H39N3O4.C31H31N3O2/c1-36(2,3)43-35(41)39-21-19-38(20-22-39)28-12-18-33(37-24-28)42-30-14-9-26(10-15-30)34-31(25-7-5-4-6-8-25)16-11-27-23-29(40)13-17-32(27)34;35-26-10-14-29-24(20-26)8-13-28(22-4-2-1-3-5-22)31(29)23-6-11-27(12-7-23)36-30-15-9-25(21-33-30)34-18-16-32-17-19-34/h4-10,12-15,17-18,23-24,31,34,40H,11,16,19-22H2,1-3H3;1-7,9-12,14-15,20-21,28,31-32,35H,8,13,16-19H2/t31-,34+;28-,31+/m11/s1
InChIKeyQUUDGYZMXSLERZ-GNIQAXSESA-N
MW1055.33 g/mol
LogP13.35
Rot. Bonds10

About tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 160525140) has the molecular formula C67H70N6O6 and a molecular weight of 1055.33 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Nametert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID160525140
Molecular FormulaC67H70N6O6
Molecular Weight1055.33 g/mol
Exact Mass1054.54
IUPAC Nametert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Oc3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)nc2)CC1.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(Oc2ccc(N3CCNCC3)cn2)cc1
InChIInChI=1S/C36H39N3O4.C31H31N3O2/c1-36(2,3)43-35(41)39-21-19-38(20-22-39)28-12-18-33(37-24-28)42-30-14-9-26(10-15-30)34-31(25-7-5-4-6-8-25)16-11-27-23-29(40)13-17-32(27)34;35-26-10-14-29-24(20-26)8-13-28(22-4-2-1-3-5-22)31(29)23-6-11-27(12-7-23)36-30-15-9-25(21-33-30)34-18-16-32-17-19-34/h4-10,12-15,17-18,23-24,31,34,40H,11,16,19-22H2,1-3H3;1-7,9-12,14-15,20-21,28,31-32,35H,8,13,16-19H2/t31-,34+;28-,31+/m11/s1
InChIKeyQUUDGYZMXSLERZ-GNIQAXSESA-N
XLogP13.35
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.33
LogP ≤ 513.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea
CID 142333996
6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
CID 57450086
(2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580803
(2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68584072
Tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride
CID 68948433
Tert-butyl 4-[[3-[(3-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;3-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride
CID 68949880
2-acetamido-N-[6-[(6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-3-pyridinyl]acetamide
CID 69015537
6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
CID 70159901
(2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 70975893
(2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid
CID 70976346
tert-butyl N-[[5-[(5-amino-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 71156227
(2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
CID 118588189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 160525140) is tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CC(C)(C)OC(=O)N1CCN(c2ccc(Oc3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)nc2)CC1.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(Oc2ccc(N3CCNCC3)cn2)cc1.
What is the InChIKey of tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is QUUDGYZMXSLERZ-GNIQAXSESA-N. The full InChI is InChI=1S/C36H39N3O4.C31H31N3O2/c1-36(2,3)43-35(41)39-21-19-38(20-22-39)28-12-18-33(37-24-28)42-30-14-9-26(10-15-30)34-31(25-7-5-4-6-8-25)16-11-27-23-29(40)13-17-32(27)34;35-26-10-14-29-24(20-26)8-13-28(22-4-2-1-3-5-22)31(29)23-6-11-27(12-7-23)36-30-15-9-25(21-33-30)34-18-16-32-17-19-34/h4-10,12-15,17-18,23-24,31,34,40H,11,16,19-22H2,1-3H3;1-7,9-12,14-15,20-21,28,31-32,35H,8,13,16-19H2/t31-,34+;28-,31+/m11/s1.
What are the key properties of tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 1055.33 g/mol, XLogP of 13.35, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 160525140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).