3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride

C52H55Cl3N6O5 — CID 157299401

IUPAC3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CC5C(O)C5C4)cc3Cl)c2)ccn1.CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.Cl.OC1C2CNCC12
InChIInChI=1S/C26H26ClN3O2.C21H19ClN2O2.C5H9NO.ClH/c1-26(2,3)23-10-15(6-7-29-23)17-8-18(12-28-11-17)19-5-4-16(9-22(19)27)25(32)30-13-20-21(14-30)24(20)31;1-21(2,3)19-10-13(6-7-24-19)15-8-16(12-23-11-15)17-5-4-14(20(25)26)9-18(17)22;7-5-3-1-6-2-4(3)5;/h4-12,20-21,24,31H,13-14H2,1-3H3;4-12H,1-3H3,(H,25,26);3-7H,1-2H2;1H
InChIKeyBRLQTVNGSWWWBG-UHFFFAOYSA-N
MW950.41 g/mol
LogP9.90
Rot. Bonds6

About 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride

3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride (PubChem CID 157299401) has the molecular formula C52H55Cl3N6O5 and a molecular weight of 950.41 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride
PubChem CID157299401
Molecular FormulaC52H55Cl3N6O5
Molecular Weight950.41 g/mol
Exact Mass948.33
IUPAC Name3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CC5C(O)C5C4)cc3Cl)c2)ccn1.CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.Cl.OC1C2CNCC12
InChIInChI=1S/C26H26ClN3O2.C21H19ClN2O2.C5H9NO.ClH/c1-26(2,3)23-10-15(6-7-29-23)17-8-18(12-28-11-17)19-5-4-16(9-22(19)27)25(32)30-13-20-21(14-30)24(20)31;1-21(2,3)19-10-13(6-7-24-19)15-8-16(12-23-11-15)17-5-4-14(20(25)26)9-18(17)22;7-5-3-1-6-2-4(3)5;/h4-12,20-21,24,31H,13-14H2,1-3H3;4-12H,1-3H3,(H,25,26);3-7H,1-2H2;1H
InChIKeyBRLQTVNGSWWWBG-UHFFFAOYSA-N
XLogP9.90
TPSA161.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.41
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

13-Chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
CID 87849740
2-pyrrolidin-1-ylethyl N-[4-[5-(2-tert-butyl-4-pyridinyl)-6-[2-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-dioxolan-4-yl]-3-pyridinyl]-3-chlorophenyl]carbamate
CID 156077512
2-tert-butyl-4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]pyridine;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,5R)-3-hydroxy-5-methylpiperidin-1-yl]methanone;[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(4-methylpiperidin-1-yl)methanone;propan-2-yl 2-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]acetate;propan-2-yl 2-[3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]acetate
CID 157231663
4-[5-(2-Tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;4-methylpiperidin-4-ol
CID 157776434
3-Bromo-5-(2-tert-butyl-4-pyridinyl)-2-methylpyridine;(2-tert-butyl-4-pyridinyl)boronic acid;4-[5-(2-tert-butyl-4-pyridinyl)-2-methyl-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-2-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;3,5-dibromo-2-methylpyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-2-methyl-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol
CID 157778380
4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride
CID 158121036
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
CID 158437094
tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;sulfane
CID 158617924
2-[4-[3-(2-Tert-butyl-4-pyridinyl)phenyl]-3-chlorophenyl]-1-(4-methylpiperidin-1-yl)ethanone;2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-1-(4-methylpiperidin-1-yl)ethanone;[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(4-methylpiperidin-1-yl)methanone;3-(2-chloro-4-methylphenyl)-5-(2-cyclopropyl-4-pyridinyl)pyridine;propan-2-yl 2-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]acetate;propan-2-yl 2-[3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]acetate
CID 158671116
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2R,6R)-4-hydroxy-2,6-dimethylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-hydroxy-2,6-dimethylpiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]methanone
CID 158691571
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol
CID 159462241
[3-Chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane
CID 159513678

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride?
The IUPAC name of 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride (CID 157299401) is 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride?
The canonical SMILES for 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride is CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CC5C(O)C5C4)cc3Cl)c2)ccn1.CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.Cl.OC1C2CNCC12.
What is the InChIKey of 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride?
The InChIKey is BRLQTVNGSWWWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2.C21H19ClN2O2.C5H9NO.ClH/c1-26(2,3)23-10-15(6-7-29-23)17-8-18(12-28-11-17)19-5-4-16(9-22(19)27)25(32)30-13-20-21(14-30)24(20)31;1-21(2,3)19-10-13(6-7-24-19)15-8-16(12-23-11-15)17-5-4-14(20(25)26)9-18(17)22;7-5-3-1-6-2-4(3)5;/h4-12,20-21,24,31H,13-14H2,1-3H3;4-12H,1-3H3,(H,25,26);3-7H,1-2H2;1H.
What are the key properties of 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride?
3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride has a molecular weight of 950.41 g/mol, XLogP of 9.90, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexan-6-ol;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 157299401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).