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

C34H35F3N8O2 — CID 167314461

IUPAC7-(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
SMILESCOc1cc(N2CCN(C)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C34H35F3N8O2/c1-21-13-29(27-16-23(47-4)17-30(31(27)39-21)44-11-9-41(2)10-12-44)45-7-5-24-25(28-19-42(3)40-32(28)34(35,36)37)14-22(15-26(24)33(45)46)18-43-8-6-38-20-43/h6,8,13-17,19-20H,5,7,9-12,18H2,1-4H3
InChIKeyIDCYBHKAHAABHW-UHFFFAOYSA-N
MW644.70 g/mol
LogP5.17
Rot. Bonds6

About 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

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 (PubChem CID 167314461) has the molecular formula C34H35F3N8O2 and a molecular weight of 644.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID167314461
Molecular FormulaC34H35F3N8O2
Molecular Weight644.70 g/mol
Exact Mass644.28
IUPAC Name7-(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
SMILESCOc1cc(N2CCN(C)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C34H35F3N8O2/c1-21-13-29(27-16-23(47-4)17-30(31(27)39-21)44-11-9-41(2)10-12-44)45-7-5-24-25(28-19-42(3)40-32(28)34(35,36)37)14-22(15-26(24)33(45)46)18-43-8-6-38-20-43/h6,8,13-17,19-20H,5,7,9-12,18H2,1-4H3
InChIKeyIDCYBHKAHAABHW-UHFFFAOYSA-N
XLogP5.17
TPSA84.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(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-(4-methylpiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IDCYBHKAHAABHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O2/c1-21-13-29(27-16-23(47-4)17-30(31(27)39-21)44-11-9-41(2)10-12-44)45-7-5-24-25(28-19-42(3)40-32(28)34(35,36)37)14-22(15-26(24)33(45)46)18-43-8-6-38-20-43/h6,8,13-17,19-20H,5,7,9-12,18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 644.70 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167314461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).