2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile

C16H21N3O2 — CID 114768259

IUPAC2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile
SMILESCc1cc(C#N)cc(N(C)C2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C16H21N3O2/c1-12-9-13(11-17)10-15(18-12)19(2)14-3-5-16(6-4-14)20-7-8-21-16/h9-10,14H,3-8H2,1-2H3
InChIKeyXMYKYSWLURYCLQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.38
Rot. Bonds2

About 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile

2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile (PubChem CID 114768259) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile
PubChem CID114768259
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile
SMILESCc1cc(C#N)cc(N(C)C2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C16H21N3O2/c1-12-9-13(11-17)10-15(18-12)19(2)14-3-5-16(6-4-14)20-7-8-21-16/h9-10,14H,3-8H2,1-2H3
InChIKeyXMYKYSWLURYCLQ-UHFFFAOYSA-N
XLogP2.38
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyridine-4-carbonitrile
CID 114768261
5-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-N,4-dimethylpyridin-2-amine
CID 114869040
2-methyl-6-[methyl(propan-2-yl)amino]pyridine-4-carbonitrile
CID 114765737
2-chloro-6-[cyclohexyl(methyl)amino]pyridine-4-carbonitrile
CID 83073662
2-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carbonitrile
CID 115143283
N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methyl-6-methylsulfanylpyrimidin-4-amine
CID 106972456
2-[cyclopentyl(2-methylpropyl)amino]-6-methylpyridine-4-carbonitrile
CID 114766447
N-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethyl-N-methylpyrimidin-4-amine
CID 79119446
2-[cyclopropyl(prop-2-enyl)amino]-6-methylpyridine-4-carbonitrile
CID 114766517
2-methyl-6-[methyl(pentan-3-yl)amino]pyridine-4-carbonitrile
CID 114765889
2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyridine-4-carbonitrile
CID 114766295
6-[cyclopentyl(methyl)amino]-2-methylpyrimidine-4-carbonitrile
CID 115143281

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile (CID 114768259) is 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile is Cc1cc(C#N)cc(N(C)C2CCC3(CC2)OCCO3)n1.
What is the InChIKey of 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile?
The InChIKey is XMYKYSWLURYCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-9-13(11-17)10-15(18-12)19(2)14-3-5-16(6-4-14)20-7-8-21-16/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile?
2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile has a molecular weight of 287.36 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-6-methylpyridine-4-carbonitrile is sourced from PubChem (CID 114768259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).