2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C29H28F3N5O2 — CID 167314275

IUPAC2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1)C(N1CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCO2
InChIInChI=1S/C29H28F3N5O2/c1-17-4-5-26-23(12-17)25(7-11-39-26)37-9-6-20-21(24-16-35(3)34-27(24)29(30,31)32)13-19(14-22(20)28(37)38)15-36-10-8-33-18(36)2/h4-5,8,10,12-14,16,25H,6-7,9,11,15H2,1-3H3
InChIKeyWKBWCAZYOKZSCE-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.49
Rot. Bonds4

About 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314275) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID167314275
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1)C(N1CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCO2
InChIInChI=1S/C29H28F3N5O2/c1-17-4-5-26-23(12-17)25(7-11-39-26)37-9-6-20-21(24-16-35(3)34-27(24)29(30,31)32)13-19(14-22(20)28(37)38)15-36-10-8-33-18(36)2/h4-5,8,10,12-14,16,25H,6-7,9,11,15H2,1-3H3
InChIKeyWKBWCAZYOKZSCE-UHFFFAOYSA-N
XLogP5.49
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314256
7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314320
2-(8-methoxy-3-methylquinolin-5-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314534
2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314308
2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 166118916
6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
CID 166118840
2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382297
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
4-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382270
7-(imidazol-1-ylmethyl)-4-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 172875220
4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382361
2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314329

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314275) is 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1ccc2c(c1)C(N1CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCO2.
What is the InChIKey of 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WKBWCAZYOKZSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-17-4-5-26-23(12-17)25(7-11-39-26)37-9-6-20-21(24-16-35(3)34-27(24)29(30,31)32)13-19(14-22(20)28(37)38)15-36-10-8-33-18(36)2/h4-5,8,10,12-14,16,25H,6-7,9,11,15H2,1-3H3.
What are the key properties of 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 535.57 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).