1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine

C15H14N4 — CID 82570100

IUPAC1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine
SMILESNc1ccc2ccnc(NCc3ccncc3)c2c1
InChIInChI=1S/C15H14N4/c16-13-2-1-12-5-8-18-15(14(12)9-13)19-10-11-3-6-17-7-4-11/h1-9H,10,16H2,(H,18,19)
InChIKeyZZWWNFXNEWDWNA-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.82
Rot. Bonds3

About 1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine

1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine (PubChem CID 82570100) has the molecular formula C15H14N4 and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine.

Molecular Properties

Compound Name1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine
PubChem CID82570100
Molecular FormulaC15H14N4
Molecular Weight250.31 g/mol
Exact Mass250.12
IUPAC Name1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine
SMILESNc1ccc2ccnc(NCc3ccncc3)c2c1
InChIInChI=1S/C15H14N4/c16-13-2-1-12-5-8-18-15(14(12)9-13)19-10-11-3-6-17-7-4-11/h1-9H,10,16H2,(H,18,19)
InChIKeyZZWWNFXNEWDWNA-UHFFFAOYSA-N
XLogP2.82
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.82
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 1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine?
The IUPAC name of 1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine (CID 82570100) is 1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine.
What is the SMILES notation for 1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine?
The canonical SMILES for 1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine is Nc1ccc2ccnc(NCc3ccncc3)c2c1.
What is the InChIKey of 1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine?
The InChIKey is ZZWWNFXNEWDWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4/c16-13-2-1-12-5-8-18-15(14(12)9-13)19-10-11-3-6-17-7-4-11/h1-9H,10,16H2,(H,18,19).
What are the key properties of 1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine?
1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine has a molecular weight of 250.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine is sourced from PubChem (CID 82570100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).