4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride

C22H29Cl2N5O3 — CID 11179149

IUPAC4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C22H27N5O3.2ClH/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18;;/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29);2*1H
InChIKeyHJLXNLBQDJTWMR-UHFFFAOYSA-N
MW482.41 g/mol
LogP2.93
Rot. Bonds5

About 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride

4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride (PubChem CID 11179149) has the molecular formula C22H29Cl2N5O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride
PubChem CID11179149
Molecular FormulaC22H29Cl2N5O3
Molecular Weight482.41 g/mol
Exact Mass481.16
IUPAC Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C22H27N5O3.2ClH/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18;;/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29);2*1H
InChIKeyHJLXNLBQDJTWMR-UHFFFAOYSA-N
XLogP2.93
TPSA115.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 52.93
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-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride?
The IUPAC name of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride (CID 11179149) is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride?
The InChIKey is HJLXNLBQDJTWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.2ClH/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18;;/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29);2*1H.
What are the key properties of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride?
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 482.41 g/mol, XLogP of 2.93, 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-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 11179149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).