6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline

C34H45N3O3 — CID 90656310

IUPAC6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(c4ccccc4)CC3)cc1)NCC2
InChIInChI=1S/C34H45N3O3/c1-38-33-25-28-16-17-35-32(31(28)26-34(33)39-2)24-27-12-14-30(15-13-27)40-23-9-4-3-8-18-36-19-21-37(22-20-36)29-10-6-5-7-11-29/h5-7,10-15,25-26,32,35H,3-4,8-9,16-24H2,1-2H3
InChIKeyMJOOYKDRCXTTQQ-UHFFFAOYSA-N
MW543.75 g/mol
LogP5.89
Rot. Bonds13

About 6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline

6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 90656310) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID90656310
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Name6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(c4ccccc4)CC3)cc1)NCC2
InChIInChI=1S/C34H45N3O3/c1-38-33-25-28-16-17-35-32(31(28)26-34(33)39-2)24-27-12-14-30(15-13-27)40-23-9-4-3-8-18-36-19-21-37(22-20-36)29-10-6-5-7-11-29/h5-7,10-15,25-26,32,35H,3-4,8-9,16-24H2,1-2H3
InChIKeyMJOOYKDRCXTTQQ-UHFFFAOYSA-N
XLogP5.89
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline (CID 90656310) is 6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(c4ccccc4)CC3)cc1)NCC2.
What is the InChIKey of 6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is MJOOYKDRCXTTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O3/c1-38-33-25-28-16-17-35-32(31(28)26-34(33)39-2)24-27-12-14-30(15-13-27)40-23-9-4-3-8-18-36-19-21-37(22-20-36)29-10-6-5-7-11-29/h5-7,10-15,25-26,32,35H,3-4,8-9,16-24H2,1-2H3.
What are the key properties of 6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?
6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 543.75 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 90656310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).