6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline

C26H27NO3 — CID 164612102

IUPAC6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline
SMILESCOc1ccc2c(c1)CCN=C2Cc1ccc(OCc2ccccc2)c(OC)c1C
InChIInChI=1S/C26H27NO3/c1-18-20(16-24-23-11-10-22(28-2)15-21(23)13-14-27-24)9-12-25(26(18)29-3)30-17-19-7-5-4-6-8-19/h4-12,15H,13-14,16-17H2,1-3H3
InChIKeyPYKCQRCJADBTTB-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.18
Rot. Bonds7

About 6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline

6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline (PubChem CID 164612102) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline
PubChem CID164612102
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline
SMILESCOc1ccc2c(c1)CCN=C2Cc1ccc(OCc2ccccc2)c(OC)c1C
InChIInChI=1S/C26H27NO3/c1-18-20(16-24-23-11-10-22(28-2)15-21(23)13-14-27-24)9-12-25(26(18)29-3)30-17-19-7-5-4-6-8-19/h4-12,15H,13-14,16-17H2,1-3H3
InChIKeyPYKCQRCJADBTTB-UHFFFAOYSA-N
XLogP5.18
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline?
The IUPAC name of 6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline (CID 164612102) is 6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline is COc1ccc2c(c1)CCN=C2Cc1ccc(OCc2ccccc2)c(OC)c1C.
What is the InChIKey of 6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline?
The InChIKey is PYKCQRCJADBTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-18-20(16-24-23-11-10-22(28-2)15-21(23)13-14-27-24)9-12-25(26(18)29-3)30-17-19-7-5-4-6-8-19/h4-12,15H,13-14,16-17H2,1-3H3.
What are the key properties of 6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline?
6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline has a molecular weight of 401.51 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-[(3-methoxy-2-methyl-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 164612102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).