1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline

C33H38N2O5 — CID 6852196

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline
SMILESCOc1ccc(Cc2ncc(CN3CCC(c4ccccc4OC)CC3)c3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3
InChIKeyDJEGOJNHRNRMHS-UHFFFAOYSA-N
MW542.68 g/mol
LogP6.25
Rot. Bonds10

About 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline (PubChem CID 6852196) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline
PubChem CID6852196
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline
SMILESCOc1ccc(Cc2ncc(CN3CCC(c4ccccc4OC)CC3)c3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3
InChIKeyDJEGOJNHRNRMHS-UHFFFAOYSA-N
XLogP6.25
TPSA62.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline (CID 6852196) is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline is COc1ccc(Cc2ncc(CN3CCC(c4ccccc4OC)CC3)c3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline?
The InChIKey is DJEGOJNHRNRMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline?
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline has a molecular weight of 542.68 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline is sourced from PubChem (CID 6852196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).