4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one

C13H25N3O — CID 80544959

IUPAC4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one
SMILESCC(CCN)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H25N3O/c1-11(5-6-14)13(17)16-9-3-8-15-7-2-4-12(15)10-16/h11-12H,2-10,14H2,1H3
InChIKeyNQVGMUKRBSKHIT-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.67
Rot. Bonds3

About 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one

4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one (PubChem CID 80544959) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one
PubChem CID80544959
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one
SMILESCC(CCN)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H25N3O/c1-11(5-6-14)13(17)16-9-3-8-15-7-2-4-12(15)10-16/h11-12H,2-10,14H2,1H3
InChIKeyNQVGMUKRBSKHIT-UHFFFAOYSA-N
XLogP0.67
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one with MolForge

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Related Compounds

5-amino-2-methyl-1-(3-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 104684580
4-amino-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylbutan-1-one
CID 80543021
(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151458
2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151715
2-methyl-3-(methylamino)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119858297
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid
CID 114898402
2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 107904621
3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one
CID 63151719
5-amino-2-methyl-1-(3-methylpiperidin-1-yl)pentan-1-one
CID 104683408
(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride
CID 119858299
N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 116655848
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-3-methylbutanenitrile
CID 55164253

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one?
The IUPAC name of 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one (CID 80544959) is 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one is CC(CCN)C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one?
The InChIKey is NQVGMUKRBSKHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-11(5-6-14)13(17)16-9-3-8-15-7-2-4-12(15)10-16/h11-12H,2-10,14H2,1H3.
What are the key properties of 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one?
4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one has a molecular weight of 239.36 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one is sourced from PubChem (CID 80544959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).