1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline

C16H19N — CID 155373780

IUPAC1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline
SMILESC=C(CC/C=C\C)C1=C2C=CC=CC2CC=N1
InChIInChI=1S/C16H19N/c1-3-4-5-8-13(2)16-15-10-7-6-9-14(15)11-12-17-16/h3-4,6-7,9-10,12,14H,2,5,8,11H2,1H3/b4-3-
InChIKeyFIANFAQKQXNRBX-ARJAWSKDSA-N
MW225.33 g/mol
LogP4.37
Rot. Bonds4

About 1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline

1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline (PubChem CID 155373780) has the molecular formula C16H19N and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline.

Molecular Properties

Compound Name1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline
PubChem CID155373780
Molecular FormulaC16H19N
Molecular Weight225.33 g/mol
Exact Mass225.15
IUPAC Name1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline
SMILESC=C(CC/C=C\C)C1=C2C=CC=CC2CC=N1
InChIInChI=1S/C16H19N/c1-3-4-5-8-13(2)16-15-10-7-6-9-14(15)11-12-17-16/h3-4,6-7,9-10,12,14H,2,5,8,11H2,1H3/b4-3-
InChIKeyFIANFAQKQXNRBX-ARJAWSKDSA-N
XLogP4.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline?
The IUPAC name of 1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline (CID 155373780) is 1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline.
What is the SMILES notation for 1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline?
The canonical SMILES for 1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline is C=C(CC/C=C\C)C1=C2C=CC=CC2CC=N1.
What is the InChIKey of 1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline?
The InChIKey is FIANFAQKQXNRBX-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H19N/c1-3-4-5-8-13(2)16-15-10-7-6-9-14(15)11-12-17-16/h3-4,6-7,9-10,12,14H,2,5,8,11H2,1H3/b4-3-.
What are the key properties of 1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline?
1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline has a molecular weight of 225.33 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline is sourced from PubChem (CID 155373780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).