(3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile

C14H17N5O — CID 7937233

IUPAC(3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile
SMILES[H]/N=C(\C(C#N)C#N)[C@H](C#N)CC(=O)N1CCCCCC1
InChIInChI=1S/C14H17N5O/c15-8-11(14(18)12(9-16)10-17)7-13(20)19-5-3-1-2-4-6-19/h11-12,18H,1-7H2/b18-14-/t11-/m0/s1
InChIKeyXSSHIFFBWRZCES-WMEZLHQCSA-N
MW271.32 g/mol
LogP1.60
Rot. Bonds4

About (3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile

(3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile (PubChem CID 7937233) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is (3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile
PubChem CID7937233
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name(3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile
SMILES[H]/N=C(\C(C#N)C#N)[C@H](C#N)CC(=O)N1CCCCCC1
InChIInChI=1S/C14H17N5O/c15-8-11(14(18)12(9-16)10-17)7-13(20)19-5-3-1-2-4-6-19/h11-12,18H,1-7H2/b18-14-/t11-/m0/s1
InChIKeyXSSHIFFBWRZCES-WMEZLHQCSA-N
XLogP1.60
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)-4-oxobutanenitrile
CID 82111512
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile
CID 82531324
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-(azepan-1-yl)propan-1-one
CID 3613534
2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile
CID 4555474
(2S)-2-amino-4-oxo-4-piperidin-1-ylbutanoic acid
CID 67330383
(3R)-3-methyl-1-piperidin-1-ylpentan-1-one
CID 174011715
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile
CID 56787441
2-cyano-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 113408600

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile?
The IUPAC name of (3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile (CID 7937233) is (3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile.
What is the SMILES notation for (3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile?
The canonical SMILES for (3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile is [H]/N=C(\C(C#N)C#N)[C@H](C#N)CC(=O)N1CCCCCC1.
What is the InChIKey of (3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile?
The InChIKey is XSSHIFFBWRZCES-WMEZLHQCSA-N. The full InChI is InChI=1S/C14H17N5O/c15-8-11(14(18)12(9-16)10-17)7-13(20)19-5-3-1-2-4-6-19/h11-12,18H,1-7H2/b18-14-/t11-/m0/s1.
What are the key properties of (3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile?
(3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(azepan-1-yl)-2-imino-5-oxopentane-1,1,3-tricarbonitrile is sourced from PubChem (CID 7937233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).