1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline

C32H33NO3 — CID 600532

IUPAC1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(C)C2Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C32H33NO3/c1-33-16-15-27-20-28(34-2)13-14-31(27)32(33)19-26-17-29(35-22-24-9-5-3-6-10-24)21-30(18-26)36-23-25-11-7-4-8-12-25/h3-14,17-18,20-21,32H,15-16,19,22-23H2,1-2H3
InChIKeyQRDQKOHOIPTOHG-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.62
Rot. Bonds9

About 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline

1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 600532) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID600532
Molecular FormulaC32H33NO3
Molecular Weight479.62 g/mol
Exact Mass479.25
IUPAC Name1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(C)C2Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C32H33NO3/c1-33-16-15-27-20-28(34-2)13-14-31(27)32(33)19-26-17-29(35-22-24-9-5-3-6-10-24)21-30(18-26)36-23-25-11-7-4-8-12-25/h3-14,17-18,20-21,32H,15-16,19,22-23H2,1-2H3
InChIKeyQRDQKOHOIPTOHG-UHFFFAOYSA-N
XLogP6.62
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

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Metocurine Iodide
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Metocurine
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CID 457825
(+)-Berbamine
CID 275182
Hernandezine
CID 72343
Mivacurium
CID 5281042

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 600532) is 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(C)C2Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QRDQKOHOIPTOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3/c1-33-16-15-27-20-28(34-2)13-14-31(27)32(33)19-26-17-29(35-22-24-9-5-3-6-10-24)21-30(18-26)36-23-25-11-7-4-8-12-25/h3-14,17-18,20-21,32H,15-16,19,22-23H2,1-2H3.
What are the key properties of 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 479.62 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(phenylmethoxy)phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 600532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).