(3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C37H37F3N4O3 — CID 171473009

IUPAC(3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(Cc1ccc(C)cc1)[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H]2C(=O)Nc1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C37H37F3N4O3/c1-24-7-9-25(10-8-24)23-44-34(26-11-13-27(14-12-26)37(38,39)40)33(31-16-15-30(47-3)22-32(31)36(44)46)35(45)41-28-5-4-6-29(21-28)43-19-17-42(2)18-20-43/h4-16,21-22,33-34H,17-20,23H2,1-3H3,(H,41,45)/t33-,34+/m1/s1
InChIKeyBBTYMNSTKCFFFU-NOCHOARKSA-N
MW642.72 g/mol
LogP6.89
Rot. Bonds7

About (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 171473009) has the molecular formula C37H37F3N4O3 and a molecular weight of 642.72 g/mol. Its IUPAC name is (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID171473009
Molecular FormulaC37H37F3N4O3
Molecular Weight642.72 g/mol
Exact Mass642.28
IUPAC Name(3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(Cc1ccc(C)cc1)[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H]2C(=O)Nc1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C37H37F3N4O3/c1-24-7-9-25(10-8-24)23-44-34(26-11-13-27(14-12-26)37(38,39)40)33(31-16-15-30(47-3)22-32(31)36(44)46)35(45)41-28-5-4-6-29(21-28)43-19-17-42(2)18-20-43/h4-16,21-22,33-34H,17-20,23H2,1-3H3,(H,41,45)/t33-,34+/m1/s1
InChIKeyBBTYMNSTKCFFFU-NOCHOARKSA-N
XLogP6.89
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 171473009) is (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc2c(c1)C(=O)N(Cc1ccc(C)cc1)[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H]2C(=O)Nc1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is BBTYMNSTKCFFFU-NOCHOARKSA-N. The full InChI is InChI=1S/C37H37F3N4O3/c1-24-7-9-25(10-8-24)23-44-34(26-11-13-27(14-12-26)37(38,39)40)33(31-16-15-30(47-3)22-32(31)36(44)46)35(45)41-28-5-4-6-29(21-28)43-19-17-42(2)18-20-43/h4-16,21-22,33-34H,17-20,23H2,1-3H3,(H,41,45)/t33-,34+/m1/s1.
What are the key properties of (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 642.72 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 171473009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).