3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile

C18H18N4O — CID 706064

IUPAC3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NC[C@@H]2CCCO2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C18H18N4O/c1-12-9-17(20-11-13-5-4-8-23-13)22-16-7-3-2-6-15(16)21-18(22)14(12)10-19/h2-3,6-7,9,13,20H,4-5,8,11H2,1H3/t13-/m0/s1
InChIKeyVYPPKKSWQVAZMX-ZDUSSCGKSA-N
MW306.37 g/mol
LogP3.26
Rot. Bonds3

About 3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 706064) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID706064
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NC[C@@H]2CCCO2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C18H18N4O/c1-12-9-17(20-11-13-5-4-8-23-13)22-16-7-3-2-6-15(16)21-18(22)14(12)10-19/h2-3,6-7,9,13,20H,4-5,8,11H2,1H3/t13-/m0/s1
InChIKeyVYPPKKSWQVAZMX-ZDUSSCGKSA-N
XLogP3.26
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2R)-oxolan-2-yl]methylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 830181
3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133315015
3-methyl-1-(2-morpholin-4-ylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 743371
3-methyl-1-[(5-methyl-2-pyridinyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 166272952
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
CID 4086177
1-[2-(diethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 689389
3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 31658168
3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95309621
3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4745158
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592266
3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 33373322

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 706064) is 3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(NC[C@@H]2CCCO2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is VYPPKKSWQVAZMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-9-17(20-11-13-5-4-8-23-13)22-16-7-3-2-6-15(16)21-18(22)14(12)10-19/h2-3,6-7,9,13,20H,4-5,8,11H2,1H3/t13-/m0/s1.
What are the key properties of 3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 306.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 706064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).