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

C23H31Cl2N5O3 — CID 11202765

IUPAC4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C23H29N5O3.2ClH/c24-22(25)28-11-5-17-1-2-20(15-18(17)16-28)31-14-8-23(21(29)30)6-12-27(13-7-23)19-3-9-26-10-4-19;;/h1-4,9-10,15H,5-8,11-14,16H2,(H3,24,25)(H,29,30);2*1H
InChIKeyDNHDFJLOPUODEQ-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.32
Rot. Bonds6

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

4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride (PubChem CID 11202765) has the molecular formula C23H31Cl2N5O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride
PubChem CID11202765
Molecular FormulaC23H31Cl2N5O3
Molecular Weight496.44 g/mol
Exact Mass495.18
IUPAC Name4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C23H29N5O3.2ClH/c24-22(25)28-11-5-17-1-2-20(15-18(17)16-28)31-14-8-23(21(29)30)6-12-27(13-7-23)19-3-9-26-10-4-19;;/h1-4,9-10,15H,5-8,11-14,16H2,(H3,24,25)(H,29,30);2*1H
InChIKeyDNHDFJLOPUODEQ-UHFFFAOYSA-N
XLogP3.32
TPSA115.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.32
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-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride?
The IUPAC name of 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride (CID 11202765) is 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride?
The InChIKey is DNHDFJLOPUODEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.2ClH/c24-22(25)28-11-5-17-1-2-20(15-18(17)16-28)31-14-8-23(21(29)30)6-12-27(13-7-23)19-3-9-26-10-4-19;;/h1-4,9-10,15H,5-8,11-14,16H2,(H3,24,25)(H,29,30);2*1H.
What are the key properties of 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride?
4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 496.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 11202765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).