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

C22H31N3O4 — CID 22451721

IUPAC2-[2-methyl-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(C)C2
InChIInChI=1S/C22H31N3O4/c1-24(10-7-15-5-8-23-9-6-15)21(28)16-3-4-17-14-25(2)22(29)19(13-20(26)27)12-18(17)11-16/h3-4,11,15,19,23H,5-10,12-14H2,1-2H3,(H,26,27)
InChIKeyASDVCZXKBVVZII-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.75
Rot. Bonds6

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

2-[2-methyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22451721) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[2-methyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22451721
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[2-methyl-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(C)C2
InChIInChI=1S/C22H31N3O4/c1-24(10-7-15-5-8-23-9-6-15)21(28)16-3-4-17-14-25(2)22(29)19(13-20(26)27)12-18(17)11-16/h3-4,11,15,19,23H,5-10,12-14H2,1-2H3,(H,26,27)
InChIKeyASDVCZXKBVVZII-UHFFFAOYSA-N
XLogP1.75
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-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-methyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22451721) is 2-[2-methyl-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-methyl-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-methyl-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(C)C2.
What is the InChIKey of 2-[2-methyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is ASDVCZXKBVVZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-24(10-7-15-5-8-23-9-6-15)21(28)16-3-4-17-14-25(2)22(29)19(13-20(26)27)12-18(17)11-16/h3-4,11,15,19,23H,5-10,12-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-methyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[2-methyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 401.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22451721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).