4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline

C35H38F3N7O2 — CID 175792392

IUPAC4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline
SMILESCOc1cc(N2CCC(OC)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3)c2c1
InChIInChI=1S/C35H38F3N7O2/c1-22-13-31(29-16-26(47-4)17-32(33(29)40-22)44-9-5-25(46-3)6-10-44)45-11-7-27-24(19-45)14-23(18-43-12-8-39-21-43)15-28(27)30-20-42(2)41-34(30)35(36,37)38/h8,12-17,20-21,25H,5-7,9-11,18-19H2,1-4H3
InChIKeyKRCBLWWQVDJPRJ-UHFFFAOYSA-N
MW645.73 g/mol
LogP6.39
Rot. Bonds7

About 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline

4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline (PubChem CID 175792392) has the molecular formula C35H38F3N7O2 and a molecular weight of 645.73 g/mol. Its IUPAC name is 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline.

Molecular Properties

Compound Name4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline
PubChem CID175792392
Molecular FormulaC35H38F3N7O2
Molecular Weight645.73 g/mol
Exact Mass645.30
IUPAC Name4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline
SMILESCOc1cc(N2CCC(OC)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3)c2c1
InChIInChI=1S/C35H38F3N7O2/c1-22-13-31(29-16-26(47-4)17-32(33(29)40-22)44-9-5-25(46-3)6-10-44)45-11-7-27-24(19-45)14-23(18-43-12-8-39-21-43)15-28(27)30-20-42(2)41-34(30)35(36,37)38/h8,12-17,20-21,25H,5-7,9-11,18-19H2,1-4H3
InChIKeyKRCBLWWQVDJPRJ-UHFFFAOYSA-N
XLogP6.39
TPSA73.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.73
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline?
The IUPAC name of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline (CID 175792392) is 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline.
What is the SMILES notation for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline?
The canonical SMILES for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline is COc1cc(N2CCC(OC)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3)c2c1.
What is the InChIKey of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline?
The InChIKey is KRCBLWWQVDJPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O2/c1-22-13-31(29-16-26(47-4)17-32(33(29)40-22)44-9-5-25(46-3)6-10-44)45-11-7-27-24(19-45)14-23(18-43-12-8-39-21-43)15-28(27)30-20-42(2)41-34(30)35(36,37)38/h8,12-17,20-21,25H,5-7,9-11,18-19H2,1-4H3.
What are the key properties of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline?
4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline has a molecular weight of 645.73 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-methoxy-8-(4-methoxypiperidin-1-yl)-2-methylquinoline is sourced from PubChem (CID 175792392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).