4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid

C23H29N5O3 — CID 11191165

IUPAC4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
SMILES[H]/N=C(\N)N1CCCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C23H29N5O3/c24-22(25)28-11-1-2-17-3-4-20(14-18(17)15-28)31-16-23(21(29)30)7-12-27(13-8-23)19-5-9-26-10-6-19/h3-6,9-10,14H,1-2,7-8,11-13,15-16H2,(H3,24,25)(H,29,30)
InChIKeyNHSQFIMJRIVLCY-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.47
Rot. Bonds5

About 4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid

4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid (PubChem CID 11191165) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
PubChem CID11191165
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
SMILES[H]/N=C(\N)N1CCCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C23H29N5O3/c24-22(25)28-11-1-2-17-3-4-20(14-18(17)15-28)31-16-23(21(29)30)7-12-27(13-8-23)19-5-9-26-10-6-19/h3-6,9-10,14H,1-2,7-8,11-13,15-16H2,(H3,24,25)(H,29,30)
InChIKeyNHSQFIMJRIVLCY-UHFFFAOYSA-N
XLogP2.47
TPSA115.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
The IUPAC name of 4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid (CID 11191165) is 4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid is [H]/N=C(\N)N1CCCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of 4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
The InChIKey is NHSQFIMJRIVLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c24-22(25)28-11-1-2-17-3-4-20(14-18(17)15-28)31-16-23(21(29)30)7-12-27(13-8-23)19-5-9-26-10-6-19/h3-6,9-10,14H,1-2,7-8,11-13,15-16H2,(H3,24,25)(H,29,30).
What are the key properties of 4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid has a molecular weight of 423.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 11191165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).