(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine

C29H35N3 — CID 142933403

IUPAC(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine
SMILESCC/C=C(/NCCCCc1ccccc1)c1ncccc1CN1CCc2ccccc2C1
InChIInChI=1S/C29H35N3/c1-2-11-28(30-19-9-8-14-24-12-4-3-5-13-24)29-27(17-10-20-31-29)23-32-21-18-25-15-6-7-16-26(25)22-32/h3-7,10-13,15-17,20,30H,2,8-9,14,18-19,21-23H2,1H3/b28-11+
InChIKeyLVDRDBDKSIZOMF-IPBVOBEMSA-N
MW425.62 g/mol
LogP6.00
Rot. Bonds10

About (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine

(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine (PubChem CID 142933403) has the molecular formula C29H35N3 and a molecular weight of 425.62 g/mol. Its IUPAC name is (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine.

Molecular Properties

Compound Name(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine
PubChem CID142933403
Molecular FormulaC29H35N3
Molecular Weight425.62 g/mol
Exact Mass425.28
IUPAC Name(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine
SMILESCC/C=C(/NCCCCc1ccccc1)c1ncccc1CN1CCc2ccccc2C1
InChIInChI=1S/C29H35N3/c1-2-11-28(30-19-9-8-14-24-12-4-3-5-13-24)29-27(17-10-20-31-29)23-32-21-18-25-15-6-7-16-26(25)22-32/h3-7,10-13,15-17,20,30H,2,8-9,14,18-19,21-23H2,1H3/b28-11+
InChIKeyLVDRDBDKSIZOMF-IPBVOBEMSA-N
XLogP6.00
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine?
The IUPAC name of (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine (CID 142933403) is (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine.
What is the SMILES notation for (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine?
The canonical SMILES for (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine is CC/C=C(/NCCCCc1ccccc1)c1ncccc1CN1CCc2ccccc2C1.
What is the InChIKey of (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine?
The InChIKey is LVDRDBDKSIZOMF-IPBVOBEMSA-N. The full InChI is InChI=1S/C29H35N3/c1-2-11-28(30-19-9-8-14-24-12-4-3-5-13-24)29-27(17-10-20-31-29)23-32-21-18-25-15-6-7-16-26(25)22-32/h3-7,10-13,15-17,20,30H,2,8-9,14,18-19,21-23H2,1H3/b28-11+.
What are the key properties of (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine?
(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine has a molecular weight of 425.62 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]-N-(4-phenylbutyl)but-1-en-1-amine is sourced from PubChem (CID 142933403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).