4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine

C17H33N3O — CID 79914347

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine
SMILESCC1(C)OC(C)(C)C(CN2CCCN3CCCC3C2)C1N
InChIInChI=1S/C17H33N3O/c1-16(2)14(15(18)17(3,4)21-16)12-19-8-6-10-20-9-5-7-13(20)11-19/h13-15H,5-12,18H2,1-4H3
InChIKeyMEFFWESSOMPACK-UHFFFAOYSA-N
MW295.47 g/mol
LogP1.69
Rot. Bonds2

About 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine (PubChem CID 79914347) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine
PubChem CID79914347
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine
SMILESCC1(C)OC(C)(C)C(CN2CCCN3CCCC3C2)C1N
InChIInChI=1S/C17H33N3O/c1-16(2)14(15(18)17(3,4)21-16)12-19-8-6-10-20-9-5-7-13(20)11-19/h13-15H,5-12,18H2,1-4H3
InChIKeyMEFFWESSOMPACK-UHFFFAOYSA-N
XLogP1.69
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine with MolForge

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Related Compounds

2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939394
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine
CID 79532956
4-[(4-ethoxypiperidin-1-yl)methyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 79934177
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224
[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine
CID 115453849
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627
2,2-dimethyl-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]cyclopentan-1-amine
CID 79855718
2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925982
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)cyclopent-2-en-1-amine
CID 79943965
2,2-dimethyl-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]cyclohexan-1-amine
CID 79843284
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine
CID 80544084
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-2-amine
CID 63150745

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine (CID 79914347) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine is CC1(C)OC(C)(C)C(CN2CCCN3CCCC3C2)C1N.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine?
The InChIKey is MEFFWESSOMPACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-16(2)14(15(18)17(3,4)21-16)12-19-8-6-10-20-9-5-7-13(20)11-19/h13-15H,5-12,18H2,1-4H3.
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine has a molecular weight of 295.47 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine is sourced from PubChem (CID 79914347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).