[4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate

C51H47N7O8 — CID 158560007

IUPAC[4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccccn2)cc1.COC(=O)c1ccc(C(O)c2ccccn2)cc1.Nc1cc(CN2CCN(C(=O)c3ccc(C(=O)c4ccccn4)cc3)CC2)ccn1
InChIInChI=1S/C23H23N5O2.C14H13NO3.C14H11NO3/c24-21-15-17(8-10-26-21)16-27-11-13-28(14-12-27)23(30)19-6-4-18(5-7-19)22(29)20-3-1-2-9-25-20;2*1-18-14(17)11-7-5-10(6-8-11)13(16)12-4-2-3-9-15-12/h1-10,15H,11-14,16H2,(H2,24,26);2-9,13,16H,1H3;2-9H,1H3
InChIKeyHQTMPZXMEGURCB-UHFFFAOYSA-N
MW885.98 g/mol
LogP6.30
Rot. Bonds11

About [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate

[4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate (PubChem CID 158560007) has the molecular formula C51H47N7O8 and a molecular weight of 885.98 g/mol. Its IUPAC name is [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate.

Molecular Properties

Compound Name[4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate
PubChem CID158560007
Molecular FormulaC51H47N7O8
Molecular Weight885.98 g/mol
Exact Mass885.35
IUPAC Name[4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccccn2)cc1.COC(=O)c1ccc(C(O)c2ccccn2)cc1.Nc1cc(CN2CCN(C(=O)c3ccc(C(=O)c4ccccn4)cc3)CC2)ccn1
InChIInChI=1S/C23H23N5O2.C14H13NO3.C14H11NO3/c24-21-15-17(8-10-26-21)16-27-11-13-28(14-12-27)23(30)19-6-4-18(5-7-19)22(29)20-3-1-2-9-25-20;2*1-18-14(17)11-7-5-10(6-8-11)13(16)12-4-2-3-9-15-12/h1-10,15H,11-14,16H2,(H2,24,26);2-9,13,16H,1H3;2-9H,1H3
InChIKeyHQTMPZXMEGURCB-UHFFFAOYSA-N
XLogP6.30
TPSA208.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.98
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate?
The IUPAC name of [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate (CID 158560007) is [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate.
What is the SMILES notation for [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate?
The canonical SMILES for [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate is COC(=O)c1ccc(C(=O)c2ccccn2)cc1.COC(=O)c1ccc(C(O)c2ccccn2)cc1.Nc1cc(CN2CCN(C(=O)c3ccc(C(=O)c4ccccn4)cc3)CC2)ccn1.
What is the InChIKey of [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate?
The InChIKey is HQTMPZXMEGURCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2.C14H13NO3.C14H11NO3/c24-21-15-17(8-10-26-21)16-27-11-13-28(14-12-27)23(30)19-6-4-18(5-7-19)22(29)20-3-1-2-9-25-20;2*1-18-14(17)11-7-5-10(6-8-11)13(16)12-4-2-3-9-15-12/h1-10,15H,11-14,16H2,(H2,24,26);2-9,13,16H,1H3;2-9H,1H3.
What are the key properties of [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate?
[4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate has a molecular weight of 885.98 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-amino-4-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]-pyridin-2-ylmethanone;methyl 4-[hydroxy(pyridin-2-yl)methyl]benzoate;methyl 4-(pyridine-2-carbonyl)benzoate is sourced from PubChem (CID 158560007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).