N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C28H32N2O5 — CID 122202677

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2)cc1OC
InChIInChI=1S/C28H32N2O5/c1-32-23-11-10-19(16-24(23)33-2)12-14-29-28(31)30-15-13-21-17-25(34-3)26(35-4)18-22(21)27(30)20-8-6-5-7-9-20/h5-11,16-18,27H,12-15H2,1-4H3,(H,29,31)
InChIKeyGDSSFOTXAXIJJQ-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.62
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 122202677) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID122202677
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2)cc1OC
InChIInChI=1S/C28H32N2O5/c1-32-23-11-10-19(16-24(23)33-2)12-14-29-28(31)30-15-13-21-17-25(34-3)26(35-4)18-22(21)27(30)20-8-6-5-7-9-20/h5-11,16-18,27H,12-15H2,1-4H3,(H,29,31)
InChIKeyGDSSFOTXAXIJJQ-UHFFFAOYSA-N
XLogP4.62
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 122202677) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is GDSSFOTXAXIJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-32-23-11-10-19(16-24(23)33-2)12-14-29-28(31)30-15-13-21-17-25(34-3)26(35-4)18-22(21)27(30)20-8-6-5-7-9-20/h5-11,16-18,27H,12-15H2,1-4H3,(H,29,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 122202677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).