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

C33H39N5O4 — CID 5289257

IUPACN-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
SMILESCC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncc4)cc3)c2)C1
InChIInChI=1S/C33H39N5O4/c1-33(2)14-4-18-38(21-33)25-10-11-29(39)26(19-25)30(40)22-6-8-23(9-7-22)31(41)36-27-5-3-15-35-20-28(27)37-32(42)24-12-16-34-17-13-24/h6-13,16-17,19,27-28,35,39H,3-5,14-15,18,20-21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1
InChIKeyAHKNXDNYSCVWET-VSGBNLITSA-N
MW569.71 g/mol
LogP3.92
Rot. Bonds7

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

N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide (PubChem CID 5289257) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
PubChem CID5289257
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC NameN-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
SMILESCC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncc4)cc3)c2)C1
InChIInChI=1S/C33H39N5O4/c1-33(2)14-4-18-38(21-33)25-10-11-29(39)26(19-25)30(40)22-6-8-23(9-7-22)31(41)36-27-5-3-15-35-20-28(27)37-32(42)24-12-16-34-17-13-24/h6-13,16-17,19,27-28,35,39H,3-5,14-15,18,20-21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1
InChIKeyAHKNXDNYSCVWET-VSGBNLITSA-N
XLogP3.92
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
(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-(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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide (CID 5289257) is N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide is CC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncc4)cc3)c2)C1.
What is the InChIKey of N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide?
The InChIKey is AHKNXDNYSCVWET-VSGBNLITSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-33(2)14-4-18-38(21-33)25-10-11-29(39)26(19-25)30(40)22-6-8-23(9-7-22)31(41)36-27-5-3-15-35-20-28(27)37-32(42)24-12-16-34-17-13-24/h6-13,16-17,19,27-28,35,39H,3-5,14-15,18,20-21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide?
N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 3.92, 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-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 5289257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).