4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide

C27H28N2O2 — CID 46829826

IUPAC4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide
SMILESO=C(CCC(=O)N1CCc2ccccc2C1c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C27H28N2O2/c30-25(28-19-17-21-9-3-1-4-10-21)15-16-26(31)29-20-18-22-11-7-8-14-24(22)27(29)23-12-5-2-6-13-23/h1-14,27H,15-20H2,(H,28,30)
InChIKeyDJGHZZGVLHFUQO-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.30
Rot. Bonds7

About 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide

4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide (PubChem CID 46829826) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide
PubChem CID46829826
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide
SMILESO=C(CCC(=O)N1CCc2ccccc2C1c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C27H28N2O2/c30-25(28-19-17-21-9-3-1-4-10-21)15-16-26(31)29-20-18-22-11-7-8-14-24(22)27(29)23-12-5-2-6-13-23/h1-14,27H,15-20H2,(H,28,30)
InChIKeyDJGHZZGVLHFUQO-UHFFFAOYSA-N
XLogP4.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide (CID 46829826) is 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide is O=C(CCC(=O)N1CCc2ccccc2C1c1ccccc1)NCCc1ccccc1.
What is the InChIKey of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide?
The InChIKey is DJGHZZGVLHFUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-25(28-19-17-21-9-3-1-4-10-21)15-16-26(31)29-20-18-22-11-7-8-14-24(22)27(29)23-12-5-2-6-13-23/h1-14,27H,15-20H2,(H,28,30).
What are the key properties of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide?
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide has a molecular weight of 412.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 46829826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).