1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone

C26H26N2O3 — CID 24991056

IUPAC1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone
SMILESCOc1cnccc1-c1ccc(CC2NCCc3cc(C(C)=O)c(C(C)=O)cc32)cc1
InChIInChI=1S/C26H26N2O3/c1-16(29)22-13-20-8-11-28-25(24(20)14-23(22)17(2)30)12-18-4-6-19(7-5-18)21-9-10-27-15-26(21)31-3/h4-7,9-10,13-15,25,28H,8,11-12H2,1-3H3
InChIKeyQZKRFYTWSJUUIA-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.59
Rot. Bonds6

About 1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone

1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone (PubChem CID 24991056) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone
PubChem CID24991056
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone
SMILESCOc1cnccc1-c1ccc(CC2NCCc3cc(C(C)=O)c(C(C)=O)cc32)cc1
InChIInChI=1S/C26H26N2O3/c1-16(29)22-13-20-8-11-28-25(24(20)14-23(22)17(2)30)12-18-4-6-19(7-5-18)21-9-10-27-15-26(21)31-3/h4-7,9-10,13-15,25,28H,8,11-12H2,1-3H3
InChIKeyQZKRFYTWSJUUIA-UHFFFAOYSA-N
XLogP4.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone?
The IUPAC name of 1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone (CID 24991056) is 1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone.
What is the SMILES notation for 1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone?
The canonical SMILES for 1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone is COc1cnccc1-c1ccc(CC2NCCc3cc(C(C)=O)c(C(C)=O)cc32)cc1.
What is the InChIKey of 1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone?
The InChIKey is QZKRFYTWSJUUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-16(29)22-13-20-8-11-28-25(24(20)14-23(22)17(2)30)12-18-4-6-19(7-5-18)21-9-10-27-15-26(21)31-3/h4-7,9-10,13-15,25,28H,8,11-12H2,1-3H3.
What are the key properties of 1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone?
1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone has a molecular weight of 414.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone is sourced from PubChem (CID 24991056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).