4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal

C32H43N3O — CID 174199903

IUPAC4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal
SMILESC=CC(CCC=O)N1CCc2ccc(CCC3CCCCN3C(=C)Cc3ccc(CC)nc3)cc2C1
InChIInChI=1S/C32H43N3O/c1-4-30-15-12-27(23-33-30)21-25(3)35-18-7-6-9-32(35)16-13-26-11-14-28-17-19-34(24-29(28)22-26)31(5-2)10-8-20-36/h5,11-12,14-15,20,22-23,31-32H,2-4,6-10,13,16-19,21,24H2,1H3
InChIKeyXOMQAZKCTKPYLI-UHFFFAOYSA-N
MW485.72 g/mol
LogP6.08
Rot. Bonds12

About 4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal

4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal (PubChem CID 174199903) has the molecular formula C32H43N3O and a molecular weight of 485.72 g/mol. Its IUPAC name is 4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal.

Molecular Properties

Compound Name4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal
PubChem CID174199903
Molecular FormulaC32H43N3O
Molecular Weight485.72 g/mol
Exact Mass485.34
IUPAC Name4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal
SMILESC=CC(CCC=O)N1CCc2ccc(CCC3CCCCN3C(=C)Cc3ccc(CC)nc3)cc2C1
InChIInChI=1S/C32H43N3O/c1-4-30-15-12-27(23-33-30)21-25(3)35-18-7-6-9-32(35)16-13-26-11-14-28-17-19-34(24-29(28)22-26)31(5-2)10-8-20-36/h5,11-12,14-15,20,22-23,31-32H,2-4,6-10,13,16-19,21,24H2,1H3
InChIKeyXOMQAZKCTKPYLI-UHFFFAOYSA-N
XLogP6.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal?
The IUPAC name of 4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal (CID 174199903) is 4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal.
What is the SMILES notation for 4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal?
The canonical SMILES for 4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal is C=CC(CCC=O)N1CCc2ccc(CCC3CCCCN3C(=C)Cc3ccc(CC)nc3)cc2C1.
What is the InChIKey of 4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal?
The InChIKey is XOMQAZKCTKPYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O/c1-4-30-15-12-27(23-33-30)21-25(3)35-18-7-6-9-32(35)16-13-26-11-14-28-17-19-34(24-29(28)22-26)31(5-2)10-8-20-36/h5,11-12,14-15,20,22-23,31-32H,2-4,6-10,13,16-19,21,24H2,1H3.
What are the key properties of 4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal?
4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal has a molecular weight of 485.72 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[1-[3-(6-ethyl-3-pyridinyl)prop-1-en-2-yl]piperidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]hex-5-enal is sourced from PubChem (CID 174199903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).