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

C14H25N3O — CID 81141639

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCNC1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H25N3O/c18-14(12-4-1-6-15-10-12)17-9-3-8-16-7-2-5-13(16)11-17/h12-13,15H,1-11H2/t12-,13?/m1/s1
InChIKeyBQCCPOJQXJSQME-PZORYLMUSA-N
MW251.37 g/mol
LogP0.68
Rot. Bonds1

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

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone (PubChem CID 81141639) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone
PubChem CID81141639
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCNC1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H25N3O/c18-14(12-4-1-6-15-10-12)17-9-3-8-16-7-2-5-13(16)11-17/h12-13,15H,1-11H2/t12-,13?/m1/s1
InChIKeyBQCCPOJQXJSQME-PZORYLMUSA-N
XLogP0.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[(3S)-piperidin-3-yl]methanone
CID 81129891
(4-cyclopentyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119871577
pyrrolidin-3-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63167029
(3-morpholin-4-ylpyrrolidin-1-yl)-[(3S)-piperidin-3-yl]methanone
CID 81141484
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
CID 49224332
(3-piperidin-1-ylpyrrolidin-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119877849
[(3S)-3-hydroxypiperidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 93086400
[(3S)-piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 81129587
azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901
(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-[(3S)-piperidin-3-yl]methanone
CID 81134574
4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493567

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-[(3R)-piperidin-3-yl]methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone (CID 81141639) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-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-[(3R)-piperidin-3-yl]methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone is O=C([C@@H]1CCCNC1)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone?
The InChIKey is BQCCPOJQXJSQME-PZORYLMUSA-N. The full InChI is InChI=1S/C14H25N3O/c18-14(12-4-1-6-15-10-12)17-9-3-8-16-7-2-5-13(16)11-17/h12-13,15H,1-11H2/t12-,13?/m1/s1.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone has a molecular weight of 251.37 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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-[(3R)-piperidin-3-yl]methanone is sourced from PubChem (CID 81141639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).