1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile

C15H22N4O — CID 79071070

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CC2CN3CCCC3CO2)c1C
InChIInChI=1S/C15H22N4O/c1-10-11(2)19(15(17)14(10)6-16)8-13-7-18-5-3-4-12(18)9-20-13/h12-13H,3-5,7-9,17H2,1-2H3
InChIKeyVUCMZVBLDUZOOA-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.42
Rot. Bonds2

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 79071070) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID79071070
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CC2CN3CCCC3CO2)c1C
InChIInChI=1S/C15H22N4O/c1-10-11(2)19(15(17)14(10)6-16)8-13-7-18-5-3-4-12(18)9-20-13/h12-13H,3-5,7-9,17H2,1-2H3
InChIKeyVUCMZVBLDUZOOA-UHFFFAOYSA-N
XLogP1.42
TPSA67.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile with MolForge

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Related Compounds

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 79071193
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine
CID 142750888
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methylimidazo[4,5-b]pyridin-2-amine
CID 81140466
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480507
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
(3R)-3-(chloromethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 138550760
2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79083432
[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate
CID 69248072
9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 79071464
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
CID 79082291
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile
CID 79082861
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-4,5,6,7-tetrahydroindol-4-ol
CID 79071653

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile (CID 79071070) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(CC2CN3CCCC3CO2)c1C.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is VUCMZVBLDUZOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-10-11(2)19(15(17)14(10)6-16)8-13-7-18-5-3-4-12(18)9-20-13/h12-13H,3-5,7-9,17H2,1-2H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 274.37 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 79071070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).