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

C33H42Cl3N5O4 — CID 11490873

IUPACN-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
SMILESCC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncc4)cc3)c2)C1.Cl.Cl.Cl
InChIInChI=1S/C33H39N5O4.3ClH/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);3*1H/t27-,28-;;;/m1.../s1
InChIKeyRFUMHQNPMGODSU-CRMRIEQBSA-N
MW679.09 g/mol
LogP5.19
Rot. Bonds7

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

N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride (PubChem CID 11490873) has the molecular formula C33H42Cl3N5O4 and a molecular weight of 679.09 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;trihydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
PubChem CID11490873
Molecular FormulaC33H42Cl3N5O4
Molecular Weight679.09 g/mol
Exact Mass677.23
IUPAC NameN-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
SMILESCC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncc4)cc3)c2)C1.Cl.Cl.Cl
InChIInChI=1S/C33H39N5O4.3ClH/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);3*1H/t27-,28-;;;/m1.../s1
InChIKeyRFUMHQNPMGODSU-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

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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;trihydrochloride?
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;trihydrochloride (CID 11490873) is N-[(3R,4R)-4-[[4-[5-(3,3-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-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride?
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;trihydrochloride is CC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncc4)cc3)c2)C1.Cl.Cl.Cl.
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;trihydrochloride?
The InChIKey is RFUMHQNPMGODSU-CRMRIEQBSA-N. The full InChI is InChI=1S/C33H39N5O4.3ClH/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);3*1H/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;trihydrochloride?
N-[(3R,4R)-4-[[4-[5-(3,3-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-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride is sourced from PubChem (CID 11490873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).