formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone

C22H34N4O5 — CID 154916924

IUPACformic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
SMILESCOCCN1CCCC(C(=O)N2CCCN(C(=O)Cc3ccncc3)CC2)C1.O=CO
InChIInChI=1S/C21H32N4O3.CH2O2/c1-28-15-14-23-9-2-4-19(17-23)21(27)25-11-3-10-24(12-13-25)20(26)16-18-5-7-22-8-6-18;2-1-3/h5-8,19H,2-4,9-17H2,1H3;1H,(H,2,3)
InChIKeyYRUFNZFMYWZASZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP0.74
Rot. Bonds6

About formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone

formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone (PubChem CID 154916924) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Nameformic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
PubChem CID154916924
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Nameformic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
SMILESCOCCN1CCCC(C(=O)N2CCCN(C(=O)Cc3ccncc3)CC2)C1.O=CO
InChIInChI=1S/C21H32N4O3.CH2O2/c1-28-15-14-23-9-2-4-19(17-23)21(27)25-11-3-10-24(12-13-25)20(26)16-18-5-7-22-8-6-18;2-1-3/h5-8,19H,2-4,9-17H2,1H3;1H,(H,2,3)
InChIKeyYRUFNZFMYWZASZ-UHFFFAOYSA-N
XLogP0.74
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 91765635
1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 97131606
1-(2-methoxyethyl)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 50980050
methyl (3S)-1-(2-pyridin-4-ylethyl)piperidine-3-carboxylate
CID 79038488
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
2-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperazin-1-yl]benzonitrile
CID 74250243
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 43623395
morpholin-4-yl-[(3S)-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]methanone
CID 97352804
1-(2-methoxyethyl)-4-[4-(2-phenylacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110346315
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 47030918

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone (CID 154916924) is formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone is COCCN1CCCC(C(=O)N2CCCN(C(=O)Cc3ccncc3)CC2)C1.O=CO.
What is the InChIKey of formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is YRUFNZFMYWZASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.CH2O2/c1-28-15-14-23-9-2-4-19(17-23)21(27)25-11-3-10-24(12-13-25)20(26)16-18-5-7-22-8-6-18;2-1-3/h5-8,19H,2-4,9-17H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone?
formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 434.54 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 154916924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).