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

C14H25N3O2 — CID 63151335

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone
SMILESCOC1CNC(C(=O)N2CCCN3CCCC3C2)C1
InChIInChI=1S/C14H25N3O2/c1-19-12-8-13(15-9-12)14(18)17-7-3-6-16-5-2-4-11(16)10-17/h11-13,15H,2-10H2,1H3
InChIKeyIXZDHIFPEISTQE-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.06
Rot. Bonds2

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

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone (PubChem CID 63151335) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone
PubChem CID63151335
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone
SMILESCOC1CNC(C(=O)N2CCCN3CCCC3C2)C1
InChIInChI=1S/C14H25N3O2/c1-19-12-8-13(15-9-12)14(18)17-7-3-6-16-5-2-4-11(16)10-17/h11-13,15H,2-10H2,1H3
InChIKeyIXZDHIFPEISTQE-UHFFFAOYSA-N
XLogP0.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4-methoxypyrrolidin-2-yl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 63167377
[(2S,4S)-4-hydroxypyrrolidin-2-yl]-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 93375850
1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 55003223
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119881530
(4-methoxypyrrolidin-2-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112703596
1-(4-methoxypyrrolidine-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918579
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(2R)-piperidin-2-yl]methanone
CID 104913916
1-(4-methoxypyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 61214955
(4-ethylpiperidin-1-yl)-(4-methoxypyrrolidin-2-yl)methanone
CID 61213634
(4-hydroxypyrrolidin-2-yl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 119877822
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-methylpiperidin-4-yl)methanone
CID 106740019
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
CID 49224332

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone (CID 63151335) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone is COC1CNC(C(=O)N2CCCN3CCCC3C2)C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone?
The InChIKey is IXZDHIFPEISTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-19-12-8-13(15-9-12)14(18)17-7-3-6-16-5-2-4-11(16)10-17/h11-13,15H,2-10H2,1H3.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone has a molecular weight of 267.37 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone is sourced from PubChem (CID 63151335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).