2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile

C17H23N5O2 — CID 120926914

IUPAC2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOCCN1C(=O)N[C@@H]2CN(c3nc(C)cc(C)c3C#N)CC[C@@H]21
InChIInChI=1S/C17H23N5O2/c1-11-8-12(2)19-16(13(11)9-18)21-5-4-15-14(10-21)20-17(23)22(15)6-7-24-3/h8,14-15H,4-7,10H2,1-3H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyATXCKQMVNAABGU-CABCVRRESA-N
MW329.40 g/mol
LogP1.19
Rot. Bonds4

About 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 120926914) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID120926914
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOCCN1C(=O)N[C@@H]2CN(c3nc(C)cc(C)c3C#N)CC[C@@H]21
InChIInChI=1S/C17H23N5O2/c1-11-8-12(2)19-16(13(11)9-18)21-5-4-15-14(10-21)20-17(23)22(15)6-7-24-3/h8,14-15H,4-7,10H2,1-3H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyATXCKQMVNAABGU-CABCVRRESA-N
XLogP1.19
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 120926914) is 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile is COCCN1C(=O)N[C@@H]2CN(c3nc(C)cc(C)c3C#N)CC[C@@H]21.
What is the InChIKey of 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is ATXCKQMVNAABGU-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N5O2/c1-11-8-12(2)19-16(13(11)9-18)21-5-4-15-14(10-21)20-17(23)22(15)6-7-24-3/h8,14-15H,4-7,10H2,1-3H3,(H,20,23)/t14-,15+/m1/s1.
What are the key properties of 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 329.40 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 120926914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).