1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid

C23H29N5O5 — CID 150261013

IUPAC1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(C(=O)C4=COC(N)C=C4)CC3)cc2C1
InChIInChI=1S/C23H29N5O5/c24-19-4-2-16(13-32-19)20(29)27-9-6-23(7-10-27,21(30)31)14-33-18-3-1-15-5-8-28(22(25)26)12-17(15)11-18/h1-4,11,13,19H,5-10,12,14,24H2,(H3,25,26)(H,30,31)
InChIKeyGBOAWWCYDUDXSN-UHFFFAOYSA-N
MW455.52 g/mol
LogP0.77
Rot. Bonds5

About 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid

1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid (PubChem CID 150261013) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid
PubChem CID150261013
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(C(=O)C4=COC(N)C=C4)CC3)cc2C1
InChIInChI=1S/C23H29N5O5/c24-19-4-2-16(13-32-19)20(29)27-9-6-23(7-10-27,21(30)31)14-33-18-3-1-15-5-8-28(22(25)26)12-17(15)11-18/h1-4,11,13,19H,5-10,12,14,24H2,(H3,25,26)(H,30,31)
InChIKeyGBOAWWCYDUDXSN-UHFFFAOYSA-N
XLogP0.77
TPSA155.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid (CID 150261013) is 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid is [H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(C(=O)C4=COC(N)C=C4)CC3)cc2C1.
What is the InChIKey of 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid?
The InChIKey is GBOAWWCYDUDXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c24-19-4-2-16(13-32-19)20(29)27-9-6-23(7-10-27,21(30)31)14-33-18-3-1-15-5-8-28(22(25)26)12-17(15)11-18/h1-4,11,13,19H,5-10,12,14,24H2,(H3,25,26)(H,30,31).
What are the key properties of 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid?
1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 150261013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).