isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone

C19H17NO4 — CID 102334723

IUPACisoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2nccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C19H17NO4/c1-22-15-10-13(11-16(23-2)19(15)24-3)18(21)17-14-7-5-4-6-12(14)8-9-20-17/h4-11H,1-3H3
InChIKeyPVOGHSOCLQQWMT-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.49
Rot. Bonds5

About isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone

isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 102334723) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
PubChem CID102334723
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameisoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2nccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C19H17NO4/c1-22-15-10-13(11-16(23-2)19(15)24-3)18(21)17-14-7-5-4-6-12(14)8-9-20-17/h4-11H,1-3H3
InChIKeyPVOGHSOCLQQWMT-UHFFFAOYSA-N
XLogP3.49
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

isoquinolin-1-yl-(4-methoxyphenyl)methanone
CID 693112
(3,5-difluorophenyl)-isoquinolin-1-ylmethanone
CID 63949034
isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 114640190
3-(3,4,5-trimethoxybenzoyl)pyridine-2-carboxylic acid
CID 139864316
[3-(3-methylbutoxy)quinoxalin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 141466056
(5-fluoro-3-pyridinyl)-isoquinolin-1-ylmethanone
CID 63948426
(3-propan-2-yloxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 141466071
(3-prop-2-ynoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 141466061
1-ethyl-3-(3,4,5-trimethoxybenzoyl)quinoxalin-2-one
CID 162660811
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
(2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone
CID 624270

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone (CID 102334723) is isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2nccc3ccccc23)cc(OC)c1OC.
What is the InChIKey of isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is PVOGHSOCLQQWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-22-15-10-13(11-16(23-2)19(15)24-3)18(21)17-14-7-5-4-6-12(14)8-9-20-17/h4-11H,1-3H3.
What are the key properties of isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone?
isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 323.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 102334723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).