N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride

C33H42Cl3N5O4 — CID 11169887

IUPACN-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
SMILESCC1(C)CCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncc4)cc3)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C33H39N5O4.3ClH/c1-33(2)13-18-38(19-14-33)25-9-10-29(39)26(20-25)30(40)22-5-7-23(8-6-22)31(41)36-27-4-3-15-35-21-28(27)37-32(42)24-11-16-34-17-12-24;;;/h5-12,16-17,20,27-28,35,39H,3-4,13-15,18-19,21H2,1-2H3,(H,36,41)(H,37,42);3*1H/t27-,28-;;;/m1.../s1
InChIKeyXNKIEJGAWBUHCG-CRMRIEQBSA-N
MW679.09 g/mol
LogP5.19
Rot. Bonds7

About N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride

N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride (PubChem CID 11169887) has the molecular formula C33H42Cl3N5O4 and a molecular weight of 679.09 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
PubChem CID11169887
Molecular FormulaC33H42Cl3N5O4
Molecular Weight679.09 g/mol
Exact Mass677.23
IUPAC NameN-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
SMILESCC1(C)CCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncc4)cc3)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C33H39N5O4.3ClH/c1-33(2)13-18-38(19-14-33)25-9-10-29(39)26(20-25)30(40)22-5-7-23(8-6-22)31(41)36-27-4-3-15-35-21-28(27)37-32(42)24-11-16-34-17-12-24;;;/h5-12,16-17,20,27-28,35,39H,3-4,13-15,18-19,21H2,1-2H3,(H,36,41)(H,37,42);3*1H/t27-,28-;;;/m1.../s1
InChIKeyXNKIEJGAWBUHCG-CRMRIEQBSA-N
XLogP5.19
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.09
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride with MolForge

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Related Compounds

N-[4-({4-[5-(4,4-Dimethylpiperidin-1-YL)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-YL]isonicotinamide
CID 5289253
N-[4-({4-[5-(Dimethylamino)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-YL]isonicotinamide
CID 5289255
N-(4-{[4-(2-Hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino}azepan-3-YL)isonicotinamide
CID 5289256
N-[4-({4-[5-(3,3-Dimethylpiperidin-1-YL)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-YL]isonicotinamide
CID 5289257
(3R,4R)-N-(4-{4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoylamino}azepan-3-yl)isonicotinamide hydrochloride
CID 11445420
N-{4-[(4-{3-[(2R)-3,3-Dimethylpiperidin-2-YL]-2-fluoro-6-hydroxybenzoyl}benzoyl)amino]azepan-3-YL}isonicotinamide
CID 5289254
N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
CID 11215638
N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
CID 11250806
N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
CID 11445419
N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
CID 11490873
5-(N-(4-Heptylbenzyl)isonicotinamido)-2-hydroxybenzoic acid
CID 74222001
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-hydroxybenzamide
CID 45489429

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
The IUPAC name of N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride (CID 11169887) is N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
The canonical SMILES for N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride is CC1(C)CCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncc4)cc3)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
The InChIKey is XNKIEJGAWBUHCG-CRMRIEQBSA-N. The full InChI is InChI=1S/C33H39N5O4.3ClH/c1-33(2)13-18-38(19-14-33)25-9-10-29(39)26(20-25)30(40)22-5-7-23(8-6-22)31(41)36-27-4-3-15-35-21-28(27)37-32(42)24-11-16-34-17-12-24;;;/h5-12,16-17,20,27-28,35,39H,3-4,13-15,18-19,21H2,1-2H3,(H,36,41)(H,37,42);3*1H/t27-,28-;;;/m1.../s1.
What are the key properties of N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride has a molecular weight of 679.09 g/mol, XLogP of 5.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride is sourced from PubChem (CID 11169887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).