2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C17H31N3 — CID 79611622

IUPAC2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESC1CC2CN(CCC3CC4CCC(C3)N4)CCCN2C1
InChIInChI=1S/C17H31N3/c1-3-17-13-19(7-2-9-20(17)8-1)10-6-14-11-15-4-5-16(12-14)18-15/h14-18H,1-13H2
InChIKeyKBHJQSKLVNUVIL-UHFFFAOYSA-N
MW277.46 g/mol
LogP2.08
Rot. Bonds3

About 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79611622) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79611622
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESC1CC2CN(CCC3CC4CCC(C3)N4)CCCN2C1
InChIInChI=1S/C17H31N3/c1-3-17-13-19(7-2-9-20(17)8-1)10-6-14-11-15-4-5-16(12-14)18-15/h14-18H,1-13H2
InChIKeyKBHJQSKLVNUVIL-UHFFFAOYSA-N
XLogP2.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79916068
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151041
2-(2-piperidin-1-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 127337010
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal
CID 63150721
2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 112733964
3-[2-(4,4-diethylpiperidin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane
CID 79614848
2-(2-piperidin-3-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79932356
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-2-amine
CID 64682484
2-(2-azidoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63150601
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]piperidin-4-amine
CID 79943728
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine
CID 79532956

Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79611622) is 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is C1CC2CN(CCC3CC4CCC(C3)N4)CCCN2C1.
What is the InChIKey of 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is KBHJQSKLVNUVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-3-17-13-19(7-2-9-20(17)8-1)10-6-14-11-15-4-5-16(12-14)18-15/h14-18H,1-13H2.
What are the key properties of 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 277.46 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79611622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).