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

C14H22N4O — CID 63150471

IUPAC(4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESCn1cc(N)cc1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C14H22N4O/c1-16-9-11(15)8-13(16)14(19)18-7-3-6-17-5-2-4-12(17)10-18/h8-9,12H,2-7,10,15H2,1H3
InChIKeyFOMASMFYXKKGMO-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.92
Rot. Bonds1

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

(4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (PubChem CID 63150471) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name(4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
PubChem CID63150471
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESCn1cc(N)cc1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C14H22N4O/c1-16-9-11(15)8-13(16)14(19)18-7-3-6-17-5-2-4-12(17)10-18/h8-9,12H,2-7,10,15H2,1H3
InChIKeyFOMASMFYXKKGMO-UHFFFAOYSA-N
XLogP0.92
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-1-methylpyrrol-2-yl)methanone
CID 61108285
(4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63149723
N-[1-(4-amino-1-methylpyrrole-2-carbonyl)piperidin-3-yl]acetamide
CID 61110247
(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43643113
(4-amino-1-methylpyrrol-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 43642026
(5-amino-2,4-dimethylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 102705543
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
(4-amino-1-methylpyrrol-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114542489
1-(4-amino-1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
CID 43643152
(4-amino-1-methylpyrrol-2-yl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62122802
(3-amino-2,5-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 107121033
(4-amino-1,3-dimethylpyrazol-5-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 66124763

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of (4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (CID 63150471) is (4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for (4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for (4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is Cn1cc(N)cc1C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of (4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The InChIKey is FOMASMFYXKKGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-16-9-11(15)8-13(16)14(19)18-7-3-6-17-5-2-4-12(17)10-18/h8-9,12H,2-7,10,15H2,1H3.
What are the key properties of (4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
(4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone has a molecular weight of 262.36 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 63150471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).