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

C35H34F3N7O2 — CID 167314335

IUPAC7-(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
SMILESCOc1cc(C2=CCN(C)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C35H34F3N7O2/c1-21-13-31(29-17-24(47-4)16-26(32(29)40-21)23-5-9-42(2)10-6-23)45-11-7-25-27(30-19-43(3)41-33(30)35(36,37)38)14-22(15-28(25)34(45)46)18-44-12-8-39-20-44/h5,8,12-17,19-20H,6-7,9-11,18H2,1-4H3
InChIKeyOWDZPHXACUZDNL-UHFFFAOYSA-N
MW641.70 g/mol
LogP6.14
Rot. Bonds6

About 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

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 (PubChem CID 167314335) has the molecular formula C35H34F3N7O2 and a molecular weight of 641.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID167314335
Molecular FormulaC35H34F3N7O2
Molecular Weight641.70 g/mol
Exact Mass641.27
IUPAC Name7-(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
SMILESCOc1cc(C2=CCN(C)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C35H34F3N7O2/c1-21-13-31(29-17-24(47-4)16-26(32(29)40-21)23-5-9-42(2)10-6-23)45-11-7-25-27(30-19-43(3)41-33(30)35(36,37)38)14-22(15-28(25)34(45)46)18-44-12-8-39-20-44/h5,8,12-17,19-20H,6-7,9-11,18H2,1-4H3
InChIKeyOWDZPHXACUZDNL-UHFFFAOYSA-N
XLogP6.14
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2=CCN(C)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 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?
The InChIKey is OWDZPHXACUZDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O2/c1-21-13-31(29-17-24(47-4)16-26(32(29)40-21)23-5-9-42(2)10-6-23)45-11-7-25-27(30-19-43(3)41-33(30)35(36,37)38)14-22(15-28(25)34(45)46)18-44-12-8-39-20-44/h5,8,12-17,19-20H,6-7,9-11,18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 641.70 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167314335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).