5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride

C13H18Cl3N3 — CID 73346596

IUPAC5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
SMILESCl.Cl.Clc1cccc2c1CCN(CC1=NCCN1)C2
InChIInChI=1S/C13H16ClN3.2ClH/c14-12-3-1-2-10-8-17(7-4-11(10)12)9-13-15-5-6-16-13;;/h1-3H,4-9H2,(H,15,16);2*1H
InChIKeyDEGVPTCTEUGWFV-UHFFFAOYSA-N
MW322.67 g/mol
LogP2.54
Rot. Bonds2

About 5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride

5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride (PubChem CID 73346596) has the molecular formula C13H18Cl3N3 and a molecular weight of 322.67 g/mol. Its IUPAC name is 5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride.

Molecular Properties

Compound Name5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
PubChem CID73346596
Molecular FormulaC13H18Cl3N3
Molecular Weight322.67 g/mol
Exact Mass321.06
IUPAC Name5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
SMILESCl.Cl.Clc1cccc2c1CCN(CC1=NCCN1)C2
InChIInChI=1S/C13H16ClN3.2ClH/c14-12-3-1-2-10-8-17(7-4-11(10)12)9-13-15-5-6-16-13;;/h1-3H,4-9H2,(H,15,16);2*1H
InChIKeyDEGVPTCTEUGWFV-UHFFFAOYSA-N
XLogP2.54
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride?
The IUPAC name of 5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride (CID 73346596) is 5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride.
What is the SMILES notation for 5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride?
The canonical SMILES for 5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride is Cl.Cl.Clc1cccc2c1CCN(CC1=NCCN1)C2.
What is the InChIKey of 5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride?
The InChIKey is DEGVPTCTEUGWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3.2ClH/c14-12-3-1-2-10-8-17(7-4-11(10)12)9-13-15-5-6-16-13;;/h1-3H,4-9H2,(H,15,16);2*1H.
What are the key properties of 5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride?
5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride has a molecular weight of 322.67 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride is sourced from PubChem (CID 73346596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).