2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione

C27H24N2O2 — CID 59562972

IUPAC2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione
SMILESC[C@@H](NC/C=C/C#CCCN1C(=O)c2ccccc2C1=O)c1cccc2ccccc12
InChIInChI=1S/C27H24N2O2/c1-20(22-17-11-13-21-12-5-6-14-23(21)22)28-18-9-3-2-4-10-19-29-26(30)24-15-7-8-16-25(24)27(29)31/h3,5-9,11-17,20,28H,10,18-19H2,1H3/b9-3+/t20-/m1/s1
InChIKeyPSNCDZXBVDIPJH-AXPFDKOBSA-N
MW408.50 g/mol
LogP4.74
Rot. Bonds6

About 2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione

2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione (PubChem CID 59562972) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione
PubChem CID59562972
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione
SMILESC[C@@H](NC/C=C/C#CCCN1C(=O)c2ccccc2C1=O)c1cccc2ccccc12
InChIInChI=1S/C27H24N2O2/c1-20(22-17-11-13-21-12-5-6-14-23(21)22)28-18-9-3-2-4-10-19-29-26(30)24-15-7-8-16-25(24)27(29)31/h3,5-9,11-17,20,28H,10,18-19H2,1H3/b9-3+/t20-/m1/s1
InChIKeyPSNCDZXBVDIPJH-AXPFDKOBSA-N
XLogP4.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione (CID 59562972) is 2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione is C[C@@H](NC/C=C/C#CCCN1C(=O)c2ccccc2C1=O)c1cccc2ccccc12.
What is the InChIKey of 2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione?
The InChIKey is PSNCDZXBVDIPJH-AXPFDKOBSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-20(22-17-11-13-21-12-5-6-14-23(21)22)28-18-9-3-2-4-10-19-29-26(30)24-15-7-8-16-25(24)27(29)31/h3,5-9,11-17,20,28H,10,18-19H2,1H3/b9-3+/t20-/m1/s1.
What are the key properties of 2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione?
2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione has a molecular weight of 408.50 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 59562972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).