5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium

C22H24Cl2N2O2 — CID 22626854

IUPAC5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium
SMILESCOc1ccc2c(c1CC1CCCC1)CC[N+]([O-])=C2Cc1c(Cl)cncc1Cl
InChIInChI=1S/C22H24Cl2N2O2/c1-28-22-7-6-16-15(17(22)10-14-4-2-3-5-14)8-9-26(27)21(16)11-18-19(23)12-25-13-20(18)24/h6-7,12-14H,2-5,8-11H2,1H3
InChIKeyWELRNEBUVIHKGS-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.23
Rot. Bonds5

About 5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium

5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium (PubChem CID 22626854) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium
PubChem CID22626854
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC Name5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium
SMILESCOc1ccc2c(c1CC1CCCC1)CC[N+]([O-])=C2Cc1c(Cl)cncc1Cl
InChIInChI=1S/C22H24Cl2N2O2/c1-28-22-7-6-16-15(17(22)10-14-4-2-3-5-14)8-9-26(27)21(16)11-18-19(23)12-25-13-20(18)24/h6-7,12-14H,2-5,8-11H2,1H3
InChIKeyWELRNEBUVIHKGS-UHFFFAOYSA-N
XLogP5.23
TPSA48.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium (CID 22626854) is 5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium is COc1ccc2c(c1CC1CCCC1)CC[N+]([O-])=C2Cc1c(Cl)cncc1Cl.
What is the InChIKey of 5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium?
The InChIKey is WELRNEBUVIHKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2/c1-28-22-7-6-16-15(17(22)10-14-4-2-3-5-14)8-9-26(27)21(16)11-18-19(23)12-25-13-20(18)24/h6-7,12-14H,2-5,8-11H2,1H3.
What are the key properties of 5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium?
5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium has a molecular weight of 419.35 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 22626854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).