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

C17H22N4 — CID 63150967

IUPAC5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine
SMILESNc1ccc(N2CCCN3CCCC3C2)c2cccnc12
InChIInChI=1S/C17H22N4/c18-15-6-7-16(14-5-1-8-19-17(14)15)21-11-3-10-20-9-2-4-13(20)12-21/h1,5-8,13H,2-4,9-12,18H2
InChIKeyQKVMINHASNALHS-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.49
Rot. Bonds1

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

5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine (PubChem CID 63150967) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine.

Molecular Properties

Compound Name5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine
PubChem CID63150967
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine
SMILESNc1ccc(N2CCCN3CCCC3C2)c2cccnc12
InChIInChI=1S/C17H22N4/c18-15-6-7-16(14-5-1-8-19-17(14)15)21-11-3-10-20-9-2-4-13(20)12-21/h1,5-8,13H,2-4,9-12,18H2
InChIKeyQKVMINHASNALHS-UHFFFAOYSA-N
XLogP2.49
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine?
The IUPAC name of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine (CID 63150967) is 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine.
What is the SMILES notation for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine?
The canonical SMILES for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine is Nc1ccc(N2CCCN3CCCC3C2)c2cccnc12.
What is the InChIKey of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine?
The InChIKey is QKVMINHASNALHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c18-15-6-7-16(14-5-1-8-19-17(14)15)21-11-3-10-20-9-2-4-13(20)12-21/h1,5-8,13H,2-4,9-12,18H2.
What are the key properties of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine?
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine has a molecular weight of 282.39 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine is sourced from PubChem (CID 63150967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).