1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one

C16H27N3O2 — CID 144608004

IUPAC1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2=C(C1)CN(C1COCC(N)C1)C2
InChIInChI=1S/C16H27N3O2/c1-11(2)16(20)18-4-3-12-6-19(8-13(12)7-18)15-5-14(17)9-21-10-15/h11,14-15H,3-10,17H2,1-2H3
InChIKeyGBQKNUUDEJJROY-UHFFFAOYSA-N
MW293.41 g/mol
LogP0.60
Rot. Bonds2

About 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one

1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one (PubChem CID 144608004) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one
PubChem CID144608004
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2=C(C1)CN(C1COCC(N)C1)C2
InChIInChI=1S/C16H27N3O2/c1-11(2)16(20)18-4-3-12-6-19(8-13(12)7-18)15-5-14(17)9-21-10-15/h11,14-15H,3-10,17H2,1-2H3
InChIKeyGBQKNUUDEJJROY-UHFFFAOYSA-N
XLogP0.60
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one
CID 90127834
2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one
CID 126995610
1-[4-[(3-aminocyclobutyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 172604246
1-(4-cycloheptylpiperazin-1-yl)-2-methylpropan-1-one
CID 59205252
1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
CID 102548619
1-[(6R)-6-ethyl-1,4-oxazepan-4-yl]-2-methylpropan-1-one
CID 156718646
1-[4-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 42562155
cyclopropyl-(7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 171574735
2-methyl-1-[1'-(2-methylpropyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]propan-1-one
CID 162827915
2-amino-4-methyl-1-morpholin-4-ylpentan-3-one
CID 83686496
2-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetic acid
CID 67212704
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one (CID 144608004) is 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC2=C(C1)CN(C1COCC(N)C1)C2.
What is the InChIKey of 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one?
The InChIKey is GBQKNUUDEJJROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11(2)16(20)18-4-3-12-6-19(8-13(12)7-18)15-5-14(17)9-21-10-15/h11,14-15H,3-10,17H2,1-2H3.
What are the key properties of 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one?
1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one has a molecular weight of 293.41 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 144608004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).