8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C21H27N3O — CID 58794198

IUPAC8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCN1CCN(c2ccc(OCc3ccccc3)c3c2CNCC3)CC1
InChIInChI=1S/C21H27N3O/c1-23-11-13-24(14-12-23)20-7-8-21(18-9-10-22-15-19(18)20)25-16-17-5-3-2-4-6-17/h2-8,22H,9-16H2,1H3
InChIKeyVWCQLYLFAGBZDF-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.66
Rot. Bonds4

About 8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 58794198) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID58794198
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCN1CCN(c2ccc(OCc3ccccc3)c3c2CNCC3)CC1
InChIInChI=1S/C21H27N3O/c1-23-11-13-24(14-12-23)20-7-8-21(18-9-10-22-15-19(18)20)25-16-17-5-3-2-4-6-17/h2-8,22H,9-16H2,1H3
InChIKeyVWCQLYLFAGBZDF-UHFFFAOYSA-N
XLogP2.66
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 58794198) is 8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is CN1CCN(c2ccc(OCc3ccccc3)c3c2CNCC3)CC1.
What is the InChIKey of 8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is VWCQLYLFAGBZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-23-11-13-24(14-12-23)20-7-8-21(18-9-10-22-15-19(18)20)25-16-17-5-3-2-4-6-17/h2-8,22H,9-16H2,1H3.
What are the key properties of 8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 337.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 58794198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).