[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone — IUPAC name, SMILES, InChIKey & properties

Name: [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone

[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 158228091) has the molecular formula C95H85N5O20 and a molecular weight of 1616.74 g/mol. Its IUPAC name is [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name	[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone
PubChem CID	158228091
Molecular Formula	C95H85N5O20
Molecular Weight	1616.74 g/mol
Exact Mass	1615.58
IUPAC Name	[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone
SMILES	COc1cc(C(=O)c2ccc3ccccc3n2)cc(OC)c1OC.COc1cc(C(=O)c2ccc3ncccc3c2)cc(CO)c1OC.COc1cc(C(=O)c2cccc3ncccc23)cc(CO)c1CO.COc1cc(C(=O)c2ccnc3ccccc23)cc(CO)c1CO.COc1cc(C(=O)c2cnc3ccccc3c2)cc(CO)c1CO
InChI	InChI=1S/5C19H17NO4/c1-22-16-10-13(11-17(23-2)19(16)24-3)18(21)15-9-8-12-6-4-5-7-14(12)20-15;1-23-17-10-14(9-15(11-21)19(17)24-2)18(22)13-5-6-16-12(8-13)4-3-7-20-16;1-24-18-9-12(8-13(10-21)16(18)11-22)19(23)15-4-2-6-17-14(15)5-3-7-20-17;1-24-18-8-13(7-15(10-21)16(18)11-22)19(23)14-6-12-4-2-3-5-17(12)20-9-14;1-24-18-9-12(8-13(10-21)16(18)11-22)19(23)15-6-7-20-17-5-3-2-4-14(15)17/h4-11H,1-3H3;3-10,21H,11H2,1-2H3;3*2-9,21-22H,10-11H2,1H3
InChIKey	GEAXDEZHXNYYKN-UHFFFAOYSA-N
XLogP	13.84
TPSA	365.25 Å²
H-Bond Donors	7
H-Bond Acceptors	25
Rotatable Bonds	25
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1616.74
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Analyze [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone (CID 158228091) is [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccc3ccccc3n2)cc(OC)c1OC.COc1cc(C(=O)c2ccc3ncccc3c2)cc(CO)c1OC.COc1cc(C(=O)c2cccc3ncccc23)cc(CO)c1CO.COc1cc(C(=O)c2ccnc3ccccc23)cc(CO)c1CO.COc1cc(C(=O)c2cnc3ccccc3c2)cc(CO)c1CO.

What is the InChIKey of [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is GEAXDEZHXNYYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/5C19H17NO4/c1-22-16-10-13(11-17(23-2)19(16)24-3)18(21)15-9-8-12-6-4-5-7-14(12)20-15;1-23-17-10-14(9-15(11-21)19(17)24-2)18(22)13-5-6-16-12(8-13)4-3-7-20-16;1-24-18-9-12(8-13(10-21)16(18)11-22)19(23)15-4-2-6-17-14(15)5-3-7-20-17;1-24-18-8-13(7-15(10-21)16(18)11-22)19(23)14-6-12-4-2-3-5-17(12)20-9-14;1-24-18-9-12(8-13(10-21)16(18)11-22)19(23)15-6-7-20-17-5-3-2-4-14(15)17/h4-11H,1-3H3;3-10,21H,11H2,1-2H3;3*2-9,21-22H,10-11H2,1H3.

What are the key properties of [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone?

Where does this data come from?

All data for [3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-3-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-4-ylmethanone;[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-quinolin-5-ylmethanone;[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-quinolin-6-ylmethanone;quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 158228091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).