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

C28H34Cl3N5O4 — CID 11215638

IUPACN-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
SMILESCN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1.Cl.Cl.Cl
InChIInChI=1S/C28H31N5O4.3ClH/c1-33(2)21-9-10-25(34)22(16-21)26(35)18-5-7-19(8-6-18)27(36)31-23-4-3-13-30-17-24(23)32-28(37)20-11-14-29-15-12-20;;;/h5-12,14-16,23-24,30,34H,3-4,13,17H2,1-2H3,(H,31,36)(H,32,37);3*1H/t23-,24-;;;/m1.../s1
InChIKeyLXTZWZGIOLIJAJ-VHKRTVIZSA-N
MW610.97 g/mol
LogP3.63
Rot. Bonds7

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

N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride (PubChem CID 11215638) has the molecular formula C28H34Cl3N5O4 and a molecular weight of 610.97 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
PubChem CID11215638
Molecular FormulaC28H34Cl3N5O4
Molecular Weight610.97 g/mol
Exact Mass609.17
IUPAC NameN-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
SMILESCN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1.Cl.Cl.Cl
InChIInChI=1S/C28H31N5O4.3ClH/c1-33(2)21-9-10-25(34)22(16-21)26(35)18-5-7-19(8-6-18)27(36)31-23-4-3-13-30-17-24(23)32-28(37)20-11-14-29-15-12-20;;;/h5-12,14-16,23-24,30,34H,3-4,13,17H2,1-2H3,(H,31,36)(H,32,37);3*1H/t23-,24-;;;/m1.../s1
InChIKeyLXTZWZGIOLIJAJ-VHKRTVIZSA-N
XLogP3.63
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.97
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
The IUPAC name of N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride (CID 11215638) is N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
The canonical SMILES for N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride is CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1.Cl.Cl.Cl.
What is the InChIKey of N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
The InChIKey is LXTZWZGIOLIJAJ-VHKRTVIZSA-N. The full InChI is InChI=1S/C28H31N5O4.3ClH/c1-33(2)21-9-10-25(34)22(16-21)26(35)18-5-7-19(8-6-18)27(36)31-23-4-3-13-30-17-24(23)32-28(37)20-11-14-29-15-12-20;;;/h5-12,14-16,23-24,30,34H,3-4,13,17H2,1-2H3,(H,31,36)(H,32,37);3*1H/t23-,24-;;;/m1.../s1.
What are the key properties of N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride has a molecular weight of 610.97 g/mol, XLogP of 3.63, 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-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride is sourced from PubChem (CID 11215638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).