2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one

C30H31N7O3 — CID 166118874

IUPAC2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCCn1nc(C)cc1-c1cc(Cn2ccnc2)cc2c1CCN(c1nc(C)nc3cc(OC)c(OC)cc13)C2=O
InChIInChI=1S/C30H31N7O3/c1-6-37-26(11-18(2)34-37)22-12-20(16-35-10-8-31-17-35)13-23-21(22)7-9-36(30(23)38)29-24-14-27(39-4)28(40-5)15-25(24)32-19(3)33-29/h8,10-15,17H,6-7,9,16H2,1-5H3
InChIKeyGETZPIXFLSCJNS-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.59
Rot. Bonds7

About 2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one

2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 166118874) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID166118874
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCCn1nc(C)cc1-c1cc(Cn2ccnc2)cc2c1CCN(c1nc(C)nc3cc(OC)c(OC)cc13)C2=O
InChIInChI=1S/C30H31N7O3/c1-6-37-26(11-18(2)34-37)22-12-20(16-35-10-8-31-17-35)13-23-21(22)7-9-36(30(23)38)29-24-14-27(39-4)28(40-5)15-25(24)32-19(3)33-29/h8,10-15,17H,6-7,9,16H2,1-5H3
InChIKeyGETZPIXFLSCJNS-UHFFFAOYSA-N
XLogP4.59
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 166118813
2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 166118921
2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314231
7-(imidazol-1-ylmethyl)-2-[6-methoxy-2-methyl-8-(4-methylpiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314461
2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one
CID 166118848
4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide
CID 167314359
2-(8-ethyl-6-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314268
7-(imidazol-1-ylmethyl)-2-[6-methoxy-2-methyl-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314335
4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide
CID 167314494
4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide
CID 167314303
6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86685970
7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 166118904

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 166118874) is 2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one is CCn1nc(C)cc1-c1cc(Cn2ccnc2)cc2c1CCN(c1nc(C)nc3cc(OC)c(OC)cc13)C2=O.
What is the InChIKey of 2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is GETZPIXFLSCJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-6-37-26(11-18(2)34-37)22-12-20(16-35-10-8-31-17-35)13-23-21(22)7-9-36(30(23)38)29-24-14-27(39-4)28(40-5)15-25(24)32-19(3)33-29/h8,10-15,17H,6-7,9,16H2,1-5H3.
What are the key properties of 2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 537.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-2-methylquinazolin-4-yl)-5-(2-ethyl-5-methylpyrazol-3-yl)-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166118874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).