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

C21H29N3O4 — CID 10475325

IUPAC2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid
SMILESCN(CCC1CCNCC1)C(=O)c1ccc2c(c1)CC(CC(=O)O)C(=O)NC2
InChIInChI=1S/C21H29N3O4/c1-24(9-6-14-4-7-22-8-5-14)21(28)15-2-3-16-13-23-20(27)18(12-19(25)26)11-17(16)10-15/h2-3,10,14,18,22H,4-9,11-13H2,1H3,(H,23,27)(H,25,26)
InChIKeyCECDTIOXBMVUGI-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.41
Rot. Bonds6

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

2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid (PubChem CID 10475325) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid
PubChem CID10475325
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid
SMILESCN(CCC1CCNCC1)C(=O)c1ccc2c(c1)CC(CC(=O)O)C(=O)NC2
InChIInChI=1S/C21H29N3O4/c1-24(9-6-14-4-7-22-8-5-14)21(28)15-2-3-16-13-23-20(27)18(12-19(25)26)11-17(16)10-15/h2-3,10,14,18,22H,4-9,11-13H2,1H3,(H,23,27)(H,25,26)
InChIKeyCECDTIOXBMVUGI-UHFFFAOYSA-N
XLogP1.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid (CID 10475325) is 2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid is CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)CC(CC(=O)O)C(=O)NC2.
What is the InChIKey of 2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid?
The InChIKey is CECDTIOXBMVUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-24(9-6-14-4-7-22-8-5-14)21(28)15-2-3-16-13-23-20(27)18(12-19(25)26)11-17(16)10-15/h2-3,10,14,18,22H,4-9,11-13H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid?
2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid has a molecular weight of 387.48 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 10475325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).