5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile

C18H26N4O — CID 95870616

IUPAC5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile
SMILESC=CCC[C@H](CN1CCCN(C)CC1)Oc1ccc(C#N)nc1
InChIInChI=1S/C18H26N4O/c1-3-4-6-18(15-22-10-5-9-21(2)11-12-22)23-17-8-7-16(13-19)20-14-17/h3,7-8,14,18H,1,4-6,9-12,15H2,2H3/t18-/m1/s1
InChIKeyYZWCXPDTRIADQD-GOSISDBHSA-N
MW314.43 g/mol
LogP2.30
Rot. Bonds7

About 5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile

5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile (PubChem CID 95870616) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile
PubChem CID95870616
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile
SMILESC=CCC[C@H](CN1CCCN(C)CC1)Oc1ccc(C#N)nc1
InChIInChI=1S/C18H26N4O/c1-3-4-6-18(15-22-10-5-9-21(2)11-12-22)23-17-8-7-16(13-19)20-14-17/h3,7-8,14,18H,1,4-6,9-12,15H2,2H3/t18-/m1/s1
InChIKeyYZWCXPDTRIADQD-GOSISDBHSA-N
XLogP2.30
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile?
The IUPAC name of 5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile (CID 95870616) is 5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile?
The canonical SMILES for 5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile is C=CCC[C@H](CN1CCCN(C)CC1)Oc1ccc(C#N)nc1.
What is the InChIKey of 5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile?
The InChIKey is YZWCXPDTRIADQD-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N4O/c1-3-4-6-18(15-22-10-5-9-21(2)11-12-22)23-17-8-7-16(13-19)20-14-17/h3,7-8,14,18H,1,4-6,9-12,15H2,2H3/t18-/m1/s1.
What are the key properties of 5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile?
5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile has a molecular weight of 314.43 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile is sourced from PubChem (CID 95870616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).