1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one

C16H27N3O — CID 60937207

IUPAC1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCc1ccc2n1CCN(C(=O)CCCNC(C)C)C2C
InChIInChI=1S/C16H27N3O/c1-12(2)17-9-5-6-16(20)19-11-10-18-13(3)7-8-15(18)14(19)4/h7-8,12,14,17H,5-6,9-11H2,1-4H3
InChIKeyQNADMYGHKNIMLQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.48
Rot. Bonds5

About 1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one

1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 60937207) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one
PubChem CID60937207
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCc1ccc2n1CCN(C(=O)CCCNC(C)C)C2C
InChIInChI=1S/C16H27N3O/c1-12(2)17-9-5-6-16(20)19-11-10-18-13(3)7-8-15(18)14(19)4/h7-8,12,14,17H,5-6,9-11H2,1-4H3
InChIKeyQNADMYGHKNIMLQ-UHFFFAOYSA-N
XLogP2.48
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentane-1,4-dione
CID 65417599
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 60628219
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(ethylamino)propan-1-one
CID 55121527
6-amino-1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-1-one
CID 54869090
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyethanone
CID 60724893
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 62852555
2-methoxy-1-(6-methyl-1-propan-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 53016714
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 61409599
2-methyl-1-[4-(propan-2-ylamino)butanoyl]piperidine-4-carboxylic acid
CID 106743021
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
1,6-dimethyl-2-propan-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 59988901

Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one (CID 60937207) is 1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one is Cc1ccc2n1CCN(C(=O)CCCNC(C)C)C2C.
What is the InChIKey of 1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is QNADMYGHKNIMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12(2)17-9-5-6-16(20)19-11-10-18-13(3)7-8-15(18)14(19)4/h7-8,12,14,17H,5-6,9-11H2,1-4H3.
What are the key properties of 1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one?
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 277.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 60937207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).