acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C22H23N3O6 — CID 143413817

IUPACacetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCC(=O)O.COc1cc2ncnc(N3CCc4cc(C(=O)O)ccc4C3)c2cc1OC
InChIInChI=1S/C20H19N3O4.C2H4O2/c1-26-17-8-15-16(9-18(17)27-2)21-11-22-19(15)23-6-5-12-7-13(20(24)25)3-4-14(12)10-23;1-2(3)4/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,24,25);1H3,(H,3,4)
InChIKeyHGFFFSPXPZCKMF-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.00
Rot. Bonds4

About acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 143413817) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID143413817
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameacetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCC(=O)O.COc1cc2ncnc(N3CCc4cc(C(=O)O)ccc4C3)c2cc1OC
InChIInChI=1S/C20H19N3O4.C2H4O2/c1-26-17-8-15-16(9-18(17)27-2)21-11-22-19(15)23-6-5-12-7-13(20(24)25)3-4-14(12)10-23;1-2(3)4/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,24,25);1H3,(H,3,4)
InChIKeyHGFFFSPXPZCKMF-UHFFFAOYSA-N
XLogP3.00
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinazoline
CID 21002947
2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;ethane
CID 143095921
1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-one
CID 14738823
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-ethoxy-7-methoxyquinazoline
CID 11537337
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
4-(1,3-dihydroisoindol-2-yl)-6-methoxyquinazolin-7-ol
CID 143413846
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
methyl 2-(6,7-dimethoxycinnolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 11501765
1-(6,7-dimethoxyquinazolin-4-yl)-2,3-dihydroindol-6-amine
CID 54313644
2-[4-(6-chloro-2,3-dihydroindol-1-yl)-6-methoxyquinazolin-7-yl]oxyacetic acid
CID 18932750
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylic acid
CID 4967934
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 143413817) is acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CC(=O)O.COc1cc2ncnc(N3CCc4cc(C(=O)O)ccc4C3)c2cc1OC.
What is the InChIKey of acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is HGFFFSPXPZCKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4.C2H4O2/c1-26-17-8-15-16(9-18(17)27-2)21-11-22-19(15)23-6-5-12-7-13(20(24)25)3-4-14(12)10-23;1-2(3)4/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,24,25);1H3,(H,3,4).
What are the key properties of acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 143413817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).