6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline

C29H31NO4 — CID 118719374

IUPAC6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(-c2ccc3c(c2)C=C(CCN2CCc4cc(OC)c(OC)cc4C2)CO3)cc1
InChIInChI=1S/C29H31NO4/c1-31-26-7-4-21(5-8-26)22-6-9-27-24(15-22)14-20(19-34-27)10-12-30-13-11-23-16-28(32-2)29(33-3)17-25(23)18-30/h4-9,14-17H,10-13,18-19H2,1-3H3
InChIKeyOEPQYKYEXGZHCE-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.60
Rot. Bonds7

About 6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 118719374) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID118719374
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(-c2ccc3c(c2)C=C(CCN2CCc4cc(OC)c(OC)cc4C2)CO3)cc1
InChIInChI=1S/C29H31NO4/c1-31-26-7-4-21(5-8-26)22-6-9-27-24(15-22)14-20(19-34-27)10-12-30-13-11-23-16-28(32-2)29(33-3)17-25(23)18-30/h4-9,14-17H,10-13,18-19H2,1-3H3
InChIKeyOEPQYKYEXGZHCE-UHFFFAOYSA-N
XLogP5.60
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline (CID 118719374) is 6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline is COc1ccc(-c2ccc3c(c2)C=C(CCN2CCc4cc(OC)c(OC)cc4C2)CO3)cc1.
What is the InChIKey of 6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is OEPQYKYEXGZHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-31-26-7-4-21(5-8-26)22-6-9-27-24(15-22)14-20(19-34-27)10-12-30-13-11-23-16-28(32-2)29(33-3)17-25(23)18-30/h4-9,14-17H,10-13,18-19H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 457.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 118719374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).