1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid

C22H27N3O3 — CID 18536385

IUPAC1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(COc2ccc3c(c2)CNCCC3)CCN(c2ccncc2)CC1
InChIInChI=1S/C22H27N3O3/c26-21(27)22(7-12-25(13-8-22)19-5-10-23-11-6-19)16-28-20-4-3-17-2-1-9-24-15-18(17)14-20/h3-6,10-11,14,24H,1-2,7-9,12-13,15-16H2,(H,26,27)
InChIKeyFOGOQTMRILVSPY-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.87
Rot. Bonds5

About 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid

1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid (PubChem CID 18536385) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid
PubChem CID18536385
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(COc2ccc3c(c2)CNCCC3)CCN(c2ccncc2)CC1
InChIInChI=1S/C22H27N3O3/c26-21(27)22(7-12-25(13-8-22)19-5-10-23-11-6-19)16-28-20-4-3-17-2-1-9-24-15-18(17)14-20/h3-6,10-11,14,24H,1-2,7-9,12-13,15-16H2,(H,26,27)
InChIKeyFOGOQTMRILVSPY-UHFFFAOYSA-N
XLogP2.87
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 11191165
8-ethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 75366031
4-(aminomethyl)-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 18536528
8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide
CID 20585883
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid
CID 18536315
7-[(1-ethyl-4-methylpiperidin-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076618
4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 18536488
7-[(1-ethyl-2-methylpyrrolidin-2-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076530
7-[(3-methyl-1-propan-2-ylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076635
3-ethyl-1-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 63147374
7-[(1,4-dimethylcyclohexyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076573
6-[(1-ethyl-4-methylpiperidin-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076431

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid (CID 18536385) is 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid is O=C(O)C1(COc2ccc3c(c2)CNCCC3)CCN(c2ccncc2)CC1.
What is the InChIKey of 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid?
The InChIKey is FOGOQTMRILVSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-21(27)22(7-12-25(13-8-22)19-5-10-23-11-6-19)16-28-20-4-3-17-2-1-9-24-15-18(17)14-20/h3-6,10-11,14,24H,1-2,7-9,12-13,15-16H2,(H,26,27).
What are the key properties of 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid?
1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 18536385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).