(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

C45H50N2O7 — CID 132821036

About (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 132821036) has the molecular formula C45H50N2O7 and a molecular weight of 730.90 g/mol. Its IUPAC name is (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 132821036
• Molecular Formula: C45H50N2O7
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.36
• IUPAC Name: (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OC)[C@H](Cc1ccc(Oc3ccc(OC)c(Oc4ccc(C[C@H]5c6cc(OC)c(OC)cc6CCN5C)cc4)c3)cc1)N(C)CC2
• InChI: InChI=1S/C45H50N2O7/c1-46-20-18-31-24-41(49-4)43(51-6)27-36(31)38(46)22-29-8-12-33(13-9-29)53-35-16-17-40(48-3)45(26-35)54-34-14-10-30(11-15-34)23-39-37-28-44(52-7)42(50-5)25-32(37)19-21-47(39)2/h8-17,24-28,38-39H,18-23H2,1-7H3/t38-,39-/m0/s1
• InChIKey: APGINHIWQAXWBU-YDAXCOIMSA-N
• XLogP: 8.86
• TPSA: 71.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?

The IUPAC name of (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 132821036) is (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@H](Cc1ccc(Oc3ccc(OC)c(Oc4ccc(C[C@H]5c6cc(OC)c(OC)cc6CCN5C)cc4)c3)cc1)N(C)CC2.

What is the InChIKey of (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?

The InChIKey is APGINHIWQAXWBU-YDAXCOIMSA-N. The full InChI is InChI=1S/C45H50N2O7/c1-46-20-18-31-24-41(49-4)43(51-6)27-36(31)38(46)22-29-8-12-33(13-9-29)53-35-16-17-40(48-3)45(26-35)54-34-14-10-30(11-15-34)23-39-37-28-44(52-7)42(50-5)25-32(37)19-21-47(39)2/h8-17,24-28,38-39H,18-23H2,1-7H3/t38-,39-/m0/s1.

What are the key properties of (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?

(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 730.90 g/mol, XLogP of 8.86, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 132821036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).