tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate

C25H29N3O6S — CID 160890866

IUPACtert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate
SMILESCOc1cc2ncnc(-c3ccc4c(c3)CN(S(=O)(=O)CC(=O)OC(C)(C)C)CC4)c2cc1OC
InChIInChI=1S/C25H29N3O6S/c1-25(2,3)34-23(29)14-35(30,31)28-9-8-16-6-7-17(10-18(16)13-28)24-19-11-21(32-4)22(33-5)12-20(19)26-15-27-24/h6-7,10-12,15H,8-9,13-14H2,1-5H3
InChIKeyZJVOVCHGOHVRDJ-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate

tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate (PubChem CID 160890866) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate
PubChem CID160890866
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Nametert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate
SMILESCOc1cc2ncnc(-c3ccc4c(c3)CN(S(=O)(=O)CC(=O)OC(C)(C)C)CC4)c2cc1OC
InChIInChI=1S/C25H29N3O6S/c1-25(2,3)34-23(29)14-35(30,31)28-9-8-16-6-7-17(10-18(16)13-28)24-19-11-21(32-4)22(33-5)12-20(19)26-15-27-24/h6-7,10-12,15H,8-9,13-14H2,1-5H3
InChIKeyZJVOVCHGOHVRDJ-UHFFFAOYSA-N
XLogP3.34
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate with MolForge

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Related Compounds

acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 143413817
[4-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 25056466
2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide
CID 164820131
2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;ethane
CID 143095921
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinazoline
CID 21002947
2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 55246587
[5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid
CID 163399431
imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane
CID 166562020
2-(3,4-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930922
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate
CID 69077685
4-(6,7-dimethoxyquinazolin-4-yl)-4-methoxycarbonylpiperidine-1-carboxylic acid;2,2-dimethylpropane
CID 158926816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate?
The IUPAC name of tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate (CID 160890866) is tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate is COc1cc2ncnc(-c3ccc4c(c3)CN(S(=O)(=O)CC(=O)OC(C)(C)C)CC4)c2cc1OC.
What is the InChIKey of tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate?
The InChIKey is ZJVOVCHGOHVRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-25(2,3)34-23(29)14-35(30,31)28-9-8-16-6-7-17(10-18(16)13-28)24-19-11-21(32-4)22(33-5)12-20(19)26-15-27-24/h6-7,10-12,15H,8-9,13-14H2,1-5H3.
What are the key properties of tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate?
tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate has a molecular weight of 499.59 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate is sourced from PubChem (CID 160890866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).