6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C15H20N4O3 — CID 74241541

IUPAC6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2ccc(C#N)cn2)CC(O)C1
InChIInChI=1S/C15H20N4O3/c1-22-7-4-15(21)19-6-5-18(10-13(20)11-19)14-3-2-12(8-16)9-17-14/h2-3,9,13,20H,4-7,10-11H2,1H3
InChIKeyXOIXYWDKVGCWPF-UHFFFAOYSA-N
MW304.35 g/mol
LogP-0.00
Rot. Bonds4

About 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 74241541) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID74241541
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2ccc(C#N)cn2)CC(O)C1
InChIInChI=1S/C15H20N4O3/c1-22-7-4-15(21)19-6-5-18(10-13(20)11-19)14-3-2-12(8-16)9-17-14/h2-3,9,13,20H,4-7,10-11H2,1H3
InChIKeyXOIXYWDKVGCWPF-UHFFFAOYSA-N
XLogP-0.00
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 74241541) is 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC(O)C1.
What is the InChIKey of 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is XOIXYWDKVGCWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-22-7-4-15(21)19-6-5-18(10-13(20)11-19)14-3-2-12(8-16)9-17-14/h2-3,9,13,20H,4-7,10-11H2,1H3.
What are the key properties of 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of -0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 74241541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).