pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone

C18H19N3O5 — CID 108545747

IUPACpyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccncc1)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C18H19N3O5/c22-14-10-13(11-15(23)16(14)24)18(26)21-7-1-6-20(8-9-21)17(25)12-2-4-19-5-3-12/h2-5,10-11,22-24H,1,6-9H2
InChIKeyIZUYXHRJTHZMJC-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.19
Rot. Bonds2

About pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone

pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108545747) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namepyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID108545747
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namepyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccncc1)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C18H19N3O5/c22-14-10-13(11-15(23)16(14)24)18(26)21-7-1-6-20(8-9-21)17(25)12-2-4-19-5-3-12/h2-5,10-11,22-24H,1,6-9H2
InChIKeyIZUYXHRJTHZMJC-UHFFFAOYSA-N
XLogP1.19
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 78878529
(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543920
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545755
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 167785609
(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545693
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108544510
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493

Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 108545747) is pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccncc1)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IZUYXHRJTHZMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c22-14-10-13(11-15(23)16(14)24)18(26)21-7-1-6-20(8-9-21)17(25)12-2-4-19-5-3-12/h2-5,10-11,22-24H,1,6-9H2.
What are the key properties of pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 357.37 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108545747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).