4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid

C24H31N5O3 — CID 18536315

IUPAC4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid
SMILES[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4cc(C)nc(C)c4)CC3)cc2C1
InChIInChI=1S/C24H31N5O3/c1-16-11-20(12-17(2)27-16)28-9-6-24(7-10-28,22(30)31)15-32-21-4-3-18-5-8-29(23(25)26)14-19(18)13-21/h3-4,11-13H,5-10,14-15H2,1-2H3,(H3,25,26)(H,30,31)
InChIKeySUUOXHSZZBWAIZ-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.70
Rot. Bonds5

About 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid

4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid (PubChem CID 18536315) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid
PubChem CID18536315
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid
SMILES[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4cc(C)nc(C)c4)CC3)cc2C1
InChIInChI=1S/C24H31N5O3/c1-16-11-20(12-17(2)27-16)28-9-6-24(7-10-28,22(30)31)15-32-21-4-3-18-5-8-29(23(25)26)14-19(18)13-21/h3-4,11-13H,5-10,14-15H2,1-2H3,(H3,25,26)(H,30,31)
InChIKeySUUOXHSZZBWAIZ-UHFFFAOYSA-N
XLogP2.70
TPSA115.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.70
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-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid (CID 18536315) is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid is [H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4cc(C)nc(C)c4)CC3)cc2C1.
What is the InChIKey of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid?
The InChIKey is SUUOXHSZZBWAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16-11-20(12-17(2)27-16)28-9-6-24(7-10-28,22(30)31)15-32-21-4-3-18-5-8-29(23(25)26)14-19(18)13-21/h3-4,11-13H,5-10,14-15H2,1-2H3,(H3,25,26)(H,30,31).
What are the key properties of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid?
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 18536315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).