3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide

C41H48N2O9 — CID 67793594

IUPAC3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)=NC(Cc1ccccc1)C2
InChIInChI=1S/C41H48N2O9/c1-45-32-16-14-27(37(49-5)39(32)51-7)18-20-43(21-19-28-15-17-33(46-2)40(52-8)38(28)50-6)41(44)36-31-25-35(48-4)34(47-3)24-29(31)23-30(42-36)22-26-12-10-9-11-13-26/h9-17,24-25,30H,18-23H2,1-8H3
InChIKeyBCBCRGQQOYRLJI-UHFFFAOYSA-N
MW712.84 g/mol
LogP6.03
Rot. Bonds17

About 3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide

3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide (PubChem CID 67793594) has the molecular formula C41H48N2O9 and a molecular weight of 712.84 g/mol. Its IUPAC name is 3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide
PubChem CID67793594
Molecular FormulaC41H48N2O9
Molecular Weight712.84 g/mol
Exact Mass712.34
IUPAC Name3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)=NC(Cc1ccccc1)C2
InChIInChI=1S/C41H48N2O9/c1-45-32-16-14-27(37(49-5)39(32)51-7)18-20-43(21-19-28-15-17-33(46-2)40(52-8)38(28)50-6)41(44)36-31-25-35(48-4)34(47-3)24-29(31)23-30(42-36)22-26-12-10-9-11-13-26/h9-17,24-25,30H,18-23H2,1-8H3
InChIKeyBCBCRGQQOYRLJI-UHFFFAOYSA-N
XLogP6.03
TPSA106.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
N,2-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 18113258
N-benzyl-2-[2-[2-(2,3-dimethoxyphenyl)ethyl-propylcarbamoyl]phenyl]-N-ethylbenzamide
CID 151577467
3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide
CID 166187776
N-methyl-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 86822666
(2S)-2-amino-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]propanamide
CID 119303471
N-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]nitrous amide
CID 46930718
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid
CID 69430457
oxalic acid;1-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 17052977
2,3-dimethoxy-9,10-dihydrophenanthrene-9-carboxylic acid
CID 70535600

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of 3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide (CID 67793594) is 3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for 3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for 3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide is COc1cc2c(cc1OC)C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)=NC(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is BCBCRGQQOYRLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N2O9/c1-45-32-16-14-27(37(49-5)39(32)51-7)18-20-43(21-19-28-15-17-33(46-2)40(52-8)38(28)50-6)41(44)36-31-25-35(48-4)34(47-3)24-29(31)23-30(42-36)22-26-12-10-9-11-13-26/h9-17,24-25,30H,18-23H2,1-8H3.
What are the key properties of 3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide?
3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 712.84 g/mol, XLogP of 6.03, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,7-dimethoxy-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 67793594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).