6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine

C16H22N4 — CID 106947805

IUPAC6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine
SMILESCCN1CCCC(Nc2ccc3cnccc3c2N)C1
InChIInChI=1S/C16H22N4/c1-2-20-9-3-4-13(11-20)19-15-6-5-12-10-18-8-7-14(12)16(15)17/h5-8,10,13,19H,2-4,9,11,17H2,1H3
InChIKeySNQHTKPHKWDLSV-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.71
Rot. Bonds3

About 6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine

6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine (PubChem CID 106947805) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine
PubChem CID106947805
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine
SMILESCCN1CCCC(Nc2ccc3cnccc3c2N)C1
InChIInChI=1S/C16H22N4/c1-2-20-9-3-4-13(11-20)19-15-6-5-12-10-18-8-7-14(12)16(15)17/h5-8,10,13,19H,2-4,9,11,17H2,1H3
InChIKeySNQHTKPHKWDLSV-UHFFFAOYSA-N
XLogP2.71
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
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 6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine (CID 106947805) is 6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine is CCN1CCCC(Nc2ccc3cnccc3c2N)C1.
What is the InChIKey of 6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine?
The InChIKey is SNQHTKPHKWDLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-2-20-9-3-4-13(11-20)19-15-6-5-12-10-18-8-7-14(12)16(15)17/h5-8,10,13,19H,2-4,9,11,17H2,1H3.
What are the key properties of 6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine?
6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine has a molecular weight of 270.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106947805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).