1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

C27H37NO8 — CID 162659122

IUPAC1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESCOc1cc2c(c(OC)c1OC)CCN(CCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
InChIInChI=1S/C27H37NO8/c1-16-21(25(34-6)27(36-8)26(35-7)22(16)31-3)19(29)10-9-12-28-13-11-18-17(15-28)14-20(30-2)24(33-5)23(18)32-4/h14H,9-13,15H2,1-8H3
InChIKeyDAYRIJHKKBSVNA-UHFFFAOYSA-N
MW503.59 g/mol
LogP4.08
Rot. Bonds12

About 1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 162659122) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID162659122
Molecular FormulaC27H37NO8
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Name1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESCOc1cc2c(c(OC)c1OC)CCN(CCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
InChIInChI=1S/C27H37NO8/c1-16-21(25(34-6)27(36-8)26(35-7)22(16)31-3)19(29)10-9-12-28-13-11-18-17(15-28)14-20(30-2)24(33-5)23(18)32-4/h14H,9-13,15H2,1-8H3
InChIKeyDAYRIJHKKBSVNA-UHFFFAOYSA-N
XLogP4.08
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The IUPAC name of 1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 162659122) is 1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.
What is the SMILES notation for 1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The canonical SMILES for 1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is COc1cc2c(c(OC)c1OC)CCN(CCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2.
What is the InChIKey of 1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is DAYRIJHKKBSVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO8/c1-16-21(25(34-6)27(36-8)26(35-7)22(16)31-3)19(29)10-9-12-28-13-11-18-17(15-28)14-20(30-2)24(33-5)23(18)32-4/h14H,9-13,15H2,1-8H3.
What are the key properties of 1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 503.59 g/mol, XLogP of 4.08, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 162659122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).