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

C31H38Cl3N5O4 — CID 11250806

IUPACN-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1)c1ccc(C(=O)c2cc(N3CCCCC3)ccc2O)cc1
InChIInChI=1S/C31H35N5O4.3ClH/c37-28-11-10-24(36-17-2-1-3-18-36)19-25(28)29(38)21-6-8-22(9-7-21)30(39)34-26-5-4-14-33-20-27(26)35-31(40)23-12-15-32-16-13-23;;;/h6-13,15-16,19,26-27,33,37H,1-5,14,17-18,20H2,(H,34,39)(H,35,40);3*1H/t26-,27-;;;/m1.../s1
InChIKeyUBBXHNGVIDBUSS-NABGBWDESA-N
MW651.04 g/mol
LogP4.55
Rot. Bonds7

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

N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride (PubChem CID 11250806) has the molecular formula C31H38Cl3N5O4 and a molecular weight of 651.04 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
PubChem CID11250806
Molecular FormulaC31H38Cl3N5O4
Molecular Weight651.04 g/mol
Exact Mass649.20
IUPAC NameN-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1)c1ccc(C(=O)c2cc(N3CCCCC3)ccc2O)cc1
InChIInChI=1S/C31H35N5O4.3ClH/c37-28-11-10-24(36-17-2-1-3-18-36)19-25(28)29(38)21-6-8-22(9-7-21)30(39)34-26-5-4-14-33-20-27(26)35-31(40)23-12-15-32-16-13-23;;;/h6-13,15-16,19,26-27,33,37H,1-5,14,17-18,20H2,(H,34,39)(H,35,40);3*1H/t26-,27-;;;/m1.../s1
InChIKeyUBBXHNGVIDBUSS-NABGBWDESA-N
XLogP4.55
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.04
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Launch Full Analysis

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
(R)-3-(2-hydroxy-3-(4-picolinoylpiperazine-1-carbonyl)phenylamino)-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 10230576
N-{4-[(4-{3-[(2R)-3,3-Dimethylpiperidin-2-YL]-2-fluoro-6-hydroxybenzoyl}benzoyl)amino]azepan-3-YL}isonicotinamide
CID 5289254
5-(2,5-Dihydroxy-benzylamino)-2-hydroxy-N-(2-pyridin-2-yl-ethyl)-benzamide
CID 10499929
N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
CID 11169887
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
The IUPAC name of N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride (CID 11250806) is N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
The canonical SMILES for N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride is Cl.Cl.Cl.O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1)c1ccc(C(=O)c2cc(N3CCCCC3)ccc2O)cc1.
What is the InChIKey of N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
The InChIKey is UBBXHNGVIDBUSS-NABGBWDESA-N. The full InChI is InChI=1S/C31H35N5O4.3ClH/c37-28-11-10-24(36-17-2-1-3-18-36)19-25(28)29(38)21-6-8-22(9-7-21)30(39)34-26-5-4-14-33-20-27(26)35-31(40)23-12-15-32-16-13-23;;;/h6-13,15-16,19,26-27,33,37H,1-5,14,17-18,20H2,(H,34,39)(H,35,40);3*1H/t26-,27-;;;/m1.../s1.
What are the key properties of N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride has a molecular weight of 651.04 g/mol, XLogP of 4.55, 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-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride is sourced from PubChem (CID 11250806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).