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

C13H23N3O — CID 80599587

IUPAC[1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESNCC1(C(=O)N2CCCN3CCCC3C2)CC1
InChIInChI=1S/C13H23N3O/c14-10-13(4-5-13)12(17)16-8-2-7-15-6-1-3-11(15)9-16/h11H,1-10,14H2
InChIKeyKMNUEALCKIWQJM-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.42
Rot. Bonds2

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

[1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (PubChem CID 80599587) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is [1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
PubChem CID80599587
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name[1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESNCC1(C(=O)N2CCCN3CCCC3C2)CC1
InChIInChI=1S/C13H23N3O/c14-10-13(4-5-13)12(17)16-8-2-7-15-6-1-3-11(15)9-16/h11H,1-10,14H2
InChIKeyKMNUEALCKIWQJM-UHFFFAOYSA-N
XLogP0.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.42
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-[1-(aminomethyl)cycloheptyl]methanone
CID 79938168
[1-(aminomethyl)-3-methylcyclobutyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 80599475
[1-(aminomethyl)cyclopentyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 94008212
(3S)-1-[1-(aminomethyl)cycloheptanecarbonyl]piperidine-3-carboxylic acid
CID 115444265
[1-(aminomethyl)cyclopropyl]-piperidin-1-ylmethanone
CID 80587175
4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one
CID 80544959
[1-(aminomethyl)cyclopentyl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79938244
[4-(aminomethyl)oxan-4-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 62367937
[1-(aminomethyl)cyclopropyl]-(3-propoxypiperidin-1-yl)methanone
CID 80587134
N-[[1-[1-(aminomethyl)cyclopropanecarbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 115452903
[1-(aminomethyl)cyclopentyl]-[3-(dimethylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119874483
[1-(aminomethyl)cyclohexyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 94895786

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of [1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (CID 80599587) is [1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for [1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for [1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is NCC1(C(=O)N2CCCN3CCCC3C2)CC1.
What is the InChIKey of [1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The InChIKey is KMNUEALCKIWQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c14-10-13(4-5-13)12(17)16-8-2-7-15-6-1-3-11(15)9-16/h11H,1-10,14H2.
What are the key properties of [1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
[1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone has a molecular weight of 237.35 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 80599587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).