2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C28H35N3O4 — CID 23297694

IUPAC2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCN(CCC1CCNCC1)C(=O)c1ccc2c(c1)CC(CC(=O)O)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C28H35N3O4/c1-30(14-11-20-9-12-29-13-10-20)27(34)22-7-8-23-19-31(18-21-5-3-2-4-6-21)28(35)25(17-26(32)33)16-24(23)15-22/h2-8,15,20,25,29H,9-14,16-19H2,1H3,(H,32,33)
InChIKeyOSKMUZRGKURIOY-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.32
Rot. Bonds8

About 2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 23297694) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID23297694
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCN(CCC1CCNCC1)C(=O)c1ccc2c(c1)CC(CC(=O)O)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C28H35N3O4/c1-30(14-11-20-9-12-29-13-10-20)27(34)22-7-8-23-19-31(18-21-5-3-2-4-6-21)28(35)25(17-26(32)33)16-24(23)15-22/h2-8,15,20,25,29H,9-14,16-19H2,1H3,(H,32,33)
InChIKeyOSKMUZRGKURIOY-UHFFFAOYSA-N
XLogP3.32
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 23297694) is 2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)CC(CC(=O)O)C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of 2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is OSKMUZRGKURIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-30(14-11-20-9-12-29-13-10-20)27(34)22-7-8-23-19-31(18-21-5-3-2-4-6-21)28(35)25(17-26(32)33)16-24(23)15-22/h2-8,15,20,25,29H,9-14,16-19H2,1H3,(H,32,33).
What are the key properties of 2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 477.61 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 23297694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).