2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C17H22N4O2 — CID 94625700

IUPAC2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(C(=O)C[C@@H]2CCCO2)CC1
InChIInChI=1S/C17H22N4O2/c18-13-14-4-1-6-19-17(14)21-8-3-7-20(9-10-21)16(22)12-15-5-2-11-23-15/h1,4,6,15H,2-3,5,7-12H2/t15-/m0/s1
InChIKeyURQMUYYZZPEANH-HNNXBMFYSA-N
MW314.39 g/mol
LogP1.56
Rot. Bonds3

About 2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 94625700) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID94625700
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(C(=O)C[C@@H]2CCCO2)CC1
InChIInChI=1S/C17H22N4O2/c18-13-14-4-1-6-19-17(14)21-8-3-7-20(9-10-21)16(22)12-15-5-2-11-23-15/h1,4,6,15H,2-3,5,7-12H2/t15-/m0/s1
InChIKeyURQMUYYZZPEANH-HNNXBMFYSA-N
XLogP1.56
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 94115032
2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456552
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833388
2-[4-(2-propan-2-yloxane-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 129008465
2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 56819097
2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833378
4-[[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94112792
2-(oxolan-2-ylmethoxy)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 136531026
2-[4-[2-(cyclohexylmethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86957352
4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide
CID 86837353
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 94625700) is 2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCCN(C(=O)C[C@@H]2CCCO2)CC1.
What is the InChIKey of 2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is URQMUYYZZPEANH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2/c18-13-14-4-1-6-19-17(14)21-8-3-7-20(9-10-21)16(22)12-15-5-2-11-23-15/h1,4,6,15H,2-3,5,7-12H2/t15-/m0/s1.
What are the key properties of 2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 314.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 94625700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).