(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one

C17H26N4O3 — CID 100843241

IUPAC(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
SMILESC[C@H](OC[C@H]1CCCO1)C(=O)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C17H26N4O3/c1-14(24-13-15-5-3-12-23-15)17(22)21-9-4-8-20(10-11-21)16-6-2-7-18-19-16/h2,6-7,14-15H,3-5,8-13H2,1H3/t14-,15+/m0/s1
InChIKeyYPMMOQYCZRBHAW-LSDHHAIUSA-N
MW334.42 g/mol
LogP1.10
Rot. Bonds5

About (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one

(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 100843241) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID100843241
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
SMILESC[C@H](OC[C@H]1CCCO1)C(=O)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C17H26N4O3/c1-14(24-13-15-5-3-12-23-15)17(22)21-9-4-8-20(10-11-21)16-6-2-7-18-19-16/h2,6-7,14-15H,3-5,8-13H2,1H3/t14-,15+/m0/s1
InChIKeyYPMMOQYCZRBHAW-LSDHHAIUSA-N
XLogP1.10
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 95176482
N-[4-(oxolan-2-ylmethoxy)phenyl]-4-pyridazin-3-ylpiperazine-1-carboxamide
CID 134813193
(2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 99789190
(2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
CID 95339500
[(2R,3R)-2-ethyloxan-3-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 129479295
2-phenoxy-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060337
2-(oxolan-2-ylmethoxy)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 136531026
(2S)-N-[[(2S)-oxolan-2-yl]methyl]-2-[[(3S)-1-pyridazin-3-ylpiperidin-3-yl]amino]propanamide
CID 98765693
(2S)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 98772177
(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 126771635
2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 75506654
2-amino-2-(oxan-4-yl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 120799696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one (CID 100843241) is (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one is C[C@H](OC[C@H]1CCCO1)C(=O)N1CCCN(c2cccnn2)CC1.
What is the InChIKey of (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is YPMMOQYCZRBHAW-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-14(24-13-15-5-3-12-23-15)17(22)21-9-4-8-20(10-11-21)16-6-2-7-18-19-16/h2,6-7,14-15H,3-5,8-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 334.42 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 100843241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).