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

C15H23N3O — CID 63151032

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(C(=O)CN2CCCN3CCCC3C2)c1
InChIInChI=1S/C15H23N3O/c1-16-9-5-13(10-16)15(19)12-17-6-3-8-18-7-2-4-14(18)11-17/h5,9-10,14H,2-4,6-8,11-12H2,1H3
InChIKeyIAAXCTXTMWPTCW-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.38
Rot. Bonds3

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone (PubChem CID 63151032) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone
PubChem CID63151032
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(C(=O)CN2CCCN3CCCC3C2)c1
InChIInChI=1S/C15H23N3O/c1-16-9-5-13(10-16)15(19)12-17-6-3-8-18-7-2-4-14(18)11-17/h5,9-10,14H,2-4,6-8,11-12H2,1H3
InChIKeyIAAXCTXTMWPTCW-UHFFFAOYSA-N
XLogP1.38
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(3-methylpiperidin-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 43227667
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone
CID 63151115
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3,4-dimethylphenyl)ethanone
CID 63150899
2-(3,4-dimethylpyrrolidin-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 79187889
1-(4-methylphenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170265
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3,4-difluorophenyl)ethanone
CID 79943652
1-phenyl-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170628
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one
CID 63151034
1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one
CID 62053398
1-(4-chlorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170716
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 79917562
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one
CID 63151310

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone (CID 63151032) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone is Cn1ccc(C(=O)CN2CCCN3CCCC3C2)c1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is IAAXCTXTMWPTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-16-9-5-13(10-16)15(19)12-17-6-3-8-18-7-2-4-14(18)11-17/h5,9-10,14H,2-4,6-8,11-12H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 261.37 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 63151032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).