[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone

C26H34N2O2 — CID 67669128

IUPAC[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone
SMILESNc1oc2ccc(C(=O)C3CCCCCCC3)cc2c1C1=CCN2CCCCC2C1
InChIInChI=1S/C26H34N2O2/c27-26-24(19-13-15-28-14-7-6-10-21(28)16-19)22-17-20(11-12-23(22)30-26)25(29)18-8-4-2-1-3-5-9-18/h11-13,17-18,21H,1-10,14-16,27H2
InChIKeyYQSZHWNUZOWCKQ-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.20
Rot. Bonds3

About [3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone

[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone (PubChem CID 67669128) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is [3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone.

Molecular Properties

Compound Name[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone
PubChem CID67669128
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone
SMILESNc1oc2ccc(C(=O)C3CCCCCCC3)cc2c1C1=CCN2CCCCC2C1
InChIInChI=1S/C26H34N2O2/c27-26-24(19-13-15-28-14-7-6-10-21(28)16-19)22-17-20(11-12-23(22)30-26)25(29)18-8-4-2-1-3-5-9-18/h11-13,17-18,21H,1-10,14-16,27H2
InChIKeyYQSZHWNUZOWCKQ-UHFFFAOYSA-N
XLogP6.20
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone?
The IUPAC name of [3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone (CID 67669128) is [3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone.
What is the SMILES notation for [3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone?
The canonical SMILES for [3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone is Nc1oc2ccc(C(=O)C3CCCCCCC3)cc2c1C1=CCN2CCCCC2C1.
What is the InChIKey of [3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone?
The InChIKey is YQSZHWNUZOWCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c27-26-24(19-13-15-28-14-7-6-10-21(28)16-19)22-17-20(11-12-23(22)30-26)25(29)18-8-4-2-1-3-5-9-18/h11-13,17-18,21H,1-10,14-16,27H2.
What are the key properties of [3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone?
[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone has a molecular weight of 406.57 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone is sourced from PubChem (CID 67669128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).