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

C14H25N3O — CID 104913916

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(2R)-piperidin-2-yl]methanone
SMILESO=C([C@H]1CCCCN1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H25N3O/c18-14(13-6-1-2-7-15-13)17-10-4-9-16-8-3-5-12(16)11-17/h12-13,15H,1-11H2/t12?,13-/m1/s1
InChIKeyCXITYHCVFLINFD-ZGTCLIOFSA-N
MW251.37 g/mol
LogP0.83
Rot. Bonds1

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

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(2R)-piperidin-2-yl]methanone (PubChem CID 104913916) 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-[(2R)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(2R)-piperidin-2-yl]methanone
PubChem CID104913916
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-[(2R)-piperidin-2-yl]methanone
SMILESO=C([C@H]1CCCCN1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H25N3O/c18-14(13-6-1-2-7-15-13)17-10-4-9-16-8-3-5-12(16)11-17/h12-13,15H,1-11H2/t12?,13-/m1/s1
InChIKeyCXITYHCVFLINFD-ZGTCLIOFSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(azepan-2-yl)methanone
CID 64563235
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[(2R)-piperidin-2-yl]methanone;dihydrochloride
CID 119868312
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(pyrrolidin-2-yl)methanone;dihydrochloride
CID 119868355
azepan-2-yl-(4-cyclopentylpiperazin-1-yl)methanone
CID 64570539
azepan-2-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 64563256
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
[3-(hydroxymethyl)piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104912769
(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-[(2R)-piperidin-2-yl]methanone
CID 113267598
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
CID 49224332
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545

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-[(2R)-piperidin-2-yl]methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(2R)-piperidin-2-yl]methanone (CID 104913916) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(2R)-piperidin-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-[(2R)-piperidin-2-yl]methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(2R)-piperidin-2-yl]methanone is O=C([C@H]1CCCCN1)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(2R)-piperidin-2-yl]methanone?
The InChIKey is CXITYHCVFLINFD-ZGTCLIOFSA-N. The full InChI is InChI=1S/C14H25N3O/c18-14(13-6-1-2-7-15-13)17-10-4-9-16-8-3-5-12(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-[(2R)-piperidin-2-yl]methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(2R)-piperidin-2-yl]methanone has a molecular weight of 251.37 g/mol, XLogP of 0.83, 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-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 104913916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).