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

C28H31N5O4 — CID 5289255

IUPACN-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
SMILESCN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1
InChIInChI=1S/C28H31N5O4/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)/t23-,24-/m1/s1
InChIKeyNYQLXXDGJNYPPH-DNQXCXABSA-N
MW501.59 g/mol
LogP2.36
Rot. Bonds7

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

N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide (PubChem CID 5289255) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
PubChem CID5289255
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC NameN-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
SMILESCN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1
InChIInChI=1S/C28H31N5O4/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)/t23-,24-/m1/s1
InChIKeyNYQLXXDGJNYPPH-DNQXCXABSA-N
XLogP2.36
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.36
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?
The IUPAC name of N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide (CID 5289255) is N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide is CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1.
What is the InChIKey of N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide?
The InChIKey is NYQLXXDGJNYPPH-DNQXCXABSA-N. The full InChI is InChI=1S/C28H31N5O4/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)/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?
N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 2.36, 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 is sourced from PubChem (CID 5289255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).