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

C24H33Cl2N5O3 — CID 11179757

IUPACethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)OCC)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C24H31N5O3.2ClH/c1-2-31-22(30)24(8-13-28(14-9-24)20-5-10-27-11-6-20)17-32-21-4-3-18-7-12-29(23(25)26)16-19(18)15-21;;/h3-6,10-11,15H,2,7-9,12-14,16-17H2,1H3,(H3,25,26);2*1H
InChIKeyIAYDKZSOMLVHLH-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.41
Rot. Bonds6

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

ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride (PubChem CID 11179757) has the molecular formula C24H33Cl2N5O3 and a molecular weight of 510.47 g/mol. Its IUPAC name is ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride
PubChem CID11179757
Molecular FormulaC24H33Cl2N5O3
Molecular Weight510.47 g/mol
Exact Mass509.20
IUPAC Nameethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)OCC)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C24H31N5O3.2ClH/c1-2-31-22(30)24(8-13-28(14-9-24)20-5-10-27-11-6-20)17-32-21-4-3-18-7-12-29(23(25)26)16-19(18)15-21;;/h3-6,10-11,15H,2,7-9,12-14,16-17H2,1H3,(H3,25,26);2*1H
InChIKeyIAYDKZSOMLVHLH-UHFFFAOYSA-N
XLogP3.41
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride?
The IUPAC name of ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride (CID 11179757) is ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)OCC)CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride?
The InChIKey is IAYDKZSOMLVHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.2ClH/c1-2-31-22(30)24(8-13-28(14-9-24)20-5-10-27-11-6-20)17-32-21-4-3-18-7-12-29(23(25)26)16-19(18)15-21;;/h3-6,10-11,15H,2,7-9,12-14,16-17H2,1H3,(H3,25,26);2*1H.
What are the key properties of ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride?
ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride has a molecular weight of 510.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylate;dihydrochloride is sourced from PubChem (CID 11179757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).