1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride

C17H22Cl2N4O2 — CID 122147492

IUPAC1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ncccc1OCc1ccncc1)N1CCCNCC1
InChIInChI=1S/C17H20N4O2.2ClH/c22-17(21-11-2-6-18-10-12-21)16-15(3-1-7-20-16)23-13-14-4-8-19-9-5-14;;/h1,3-5,7-9,18H,2,6,10-13H2;2*1H
InChIKeyIDEPKTYECNDGTO-UHFFFAOYSA-N
MW385.30 g/mol
LogP2.33
Rot. Bonds4

About 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride

1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride (PubChem CID 122147492) has the molecular formula C17H22Cl2N4O2 and a molecular weight of 385.30 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride
PubChem CID122147492
Molecular FormulaC17H22Cl2N4O2
Molecular Weight385.30 g/mol
Exact Mass384.11
IUPAC Name1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ncccc1OCc1ccncc1)N1CCCNCC1
InChIInChI=1S/C17H20N4O2.2ClH/c22-17(21-11-2-6-18-10-12-21)16-15(3-1-7-20-16)23-13-14-4-8-19-9-5-14;;/h1,3-5,7-9,18H,2,6,10-13H2;2*1H
InChIKeyIDEPKTYECNDGTO-UHFFFAOYSA-N
XLogP2.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1,4-diazepan-1-yl-[2-[(4-fluorophenyl)methoxy]phenyl]methanone;hydrochloride
CID 119415302
[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone
CID 126790879
methyl 3-(pyridin-4-ylmethoxy)pyridine-2-carboxylate
CID 59152590
piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone
CID 82510958
[4-[(2-bromophenoxy)methyl]phenyl]-piperazin-1-ylmethanone
CID 119402210
1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone
CID 107147061
1-(1,4-diazepan-1-yl)-2-quinolin-5-yloxyethanone
CID 103044837
(3-ethoxy-2-pyridinyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 71863399
[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 124591094
1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 110474945
1,4-diazepan-1-yl(1,2-oxazol-5-yl)methanone
CID 28776622
[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone
CID 119417840

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride (CID 122147492) is 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride is Cl.Cl.O=C(c1ncccc1OCc1ccncc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride?
The InChIKey is IDEPKTYECNDGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2.2ClH/c22-17(21-11-2-6-18-10-12-21)16-15(3-1-7-20-16)23-13-14-4-8-19-9-5-14;;/h1,3-5,7-9,18H,2,6,10-13H2;2*1H.
What are the key properties of 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride?
1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride has a molecular weight of 385.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]methanone;dihydrochloride is sourced from PubChem (CID 122147492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).